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The dataset generation failed
Error code: DatasetGenerationError
Exception: CastError
Message: Couldn't cast
id: string
smiles: string
selfies: string
ir_bands_cm-1: list<item: double>
child 0, item: double
h_nmr: string
c_nmr: string
ir_source: string
source: string
source_doi: string
license: string
license_raw: string
license_pool: string
license_source: string
inchikey: string
has_structure: bool
pmcid: string
to
{'id': Value('string'), 'ir_bands_cm-1': List(Value('float64')), 'ir_source': Value('string'), 'h_nmr': Value('string'), 'c_nmr': Value('string'), 'smiles': Value('string'), 'selfies': Value('string'), 'inchikey': Value('string'), 'has_structure': Value('bool'), 'source_doi': Value('string'), 'license': Value('string'), 'license_raw': Value('string'), 'license_pool': Value('string'), 'license_source': Value('string'), 'pmcid': Value('string')}
because column names don't match
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1827, in _prepare_split_single
for key, table in generator:
^^^^^^^^^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 613, in wrapped
for item in generator(*args, **kwargs):
~~~~~~~~~^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 343, in _generate_tables
self._cast_table(pa_table, json_field_paths=json_field_paths),
~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 132, in _cast_table
pa_table = table_cast(pa_table, self.info.features.arrow_schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2378, in table_cast
return cast_table_to_schema(table, schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2306, in cast_table_to_schema
raise CastError(
...<3 lines>...
)
datasets.table.CastError: Couldn't cast
id: string
smiles: string
selfies: string
ir_bands_cm-1: list<item: double>
child 0, item: double
h_nmr: string
c_nmr: string
ir_source: string
source: string
source_doi: string
license: string
license_raw: string
license_pool: string
license_source: string
inchikey: string
has_structure: bool
pmcid: string
to
{'id': Value('string'), 'ir_bands_cm-1': List(Value('float64')), 'ir_source': Value('string'), 'h_nmr': Value('string'), 'c_nmr': Value('string'), 'smiles': Value('string'), 'selfies': Value('string'), 'inchikey': Value('string'), 'has_structure': Value('bool'), 'source_doi': Value('string'), 'license': Value('string'), 'license_raw': Value('string'), 'license_pool': Value('string'), 'license_source': Value('string'), 'pmcid': Value('string')}
because column names don't match
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1369, in compute_config_parquet_and_info_response
parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
~~~~~~~~~~~~~~~~~~~~~~~~~^
builder, max_dataset_size_bytes=max_dataset_size_bytes
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
)
^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 948, in stream_convert_to_parquet
builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1694, in _prepare_split
for job_id, done, content in self._prepare_split_single(
~~~~~~~~~~~~~~~~~~~~~~~~~~^
gen_kwargs=gen_kwargs, job_id=job_id, **_prepare_split_args
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
):
^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1880, in _prepare_split_single
raise DatasetGenerationError("An error occurred while generating the dataset") from e
datasets.exceptions.DatasetGenerationError: An error occurred while generating the datasetNeed help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
id string | ir_bands_cm-1 list | ir_source string | h_nmr string | c_nmr string | smiles string | selfies string | inchikey string | has_structure bool | source_doi string | license string | license_raw string | license_pool string | license_source string | pmcid string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
482b6ffbb8159f0eea96 | [
3373,
3045,
2914,
2868,
1664,
1533,
1372
] | experimental | 10.96 (s, 1H, N-H15, amide), 10.74 (s, 1H, N-H1), 9.30 (s, 1H, OH25), 9.24 (s, 1H, OH24), 7.94 (s, 1H, Ar-H5), 7.79 (s, 1H, Ar-H26), 7.52 (dd, J = 7.9, 4.7 Hz, 1H, Ar-H8), 7.33 (d, J = 8.3 Hz, 1H, Ar-H23), 7.18-7.16 (m, 1H, Ar-H19), 7.13-7.01 (m, 2H, Ar-H2,7), 6.96 (td, J = 7.4, 4.1 Hz, 1H, Ar-H6), 6.75 (d, J = 8.9 Hz,... | 174.42, 168.69, 147.92, 146.06, 143.48, 136.78, 126.29, 122.77, 122.66, 121.29, 120.78, 120.12, 118.81, 118.57, 116.07, 115.96, 113.08, 111.79, 40.58, 40.37, 40.16, 39.96, 39.75, 39.54, 39.33, 32.41, 26.37, 24.98 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 |
cd98caffaf46c0ef1cb1 | [
3343,
3055,
2914,
2868,
1684,
1531,
1361
] | experimental | 11.48 (s, 1H, N-H1), 10.78 (s, 1H, N-H15, amide), 8.58-8.56 (m, 2H, Ar-H17,21), 7.91 (s, 1H, Ar-H23), 7.52 (dd, J = 7.9, 3.4 Hz, 1H, Ar-H8), 7.48-7.42 (m, 2H, Ar-H18,20), 7.34 (dd, J = 8.2, 4.3 Hz, 1H, Ar-H5), 7.13 (d, J = 2.3 Hz, 1H, Ar-H2), 7.06 (t, J = 7.6 Hz, 1H, Ar-H7), 7.01-6.91 (m, 1H, Ar-H6), 2.81-2.66 (m, 3H, ... | 169.56, 150.65, 150.62, 143.71, 140.25, 136.78, 127.70, 122.84, 121.29, 120.99, 118.79, 118.59, 114.55, 111.81, 40.59, 40.39, 40.18, 39.97, 39.76, 39.55, 39.34, 32.39, 25.84, 24.82 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 |
6d4cb35001825d815cb8 | [
3366,
3054,
2924,
2863,
1656,
1548,
1372
] | experimental | 11.27 (s, 1H, N-H15, amide), 10.78 (s, 1H, N-H1), 8.60 (d, J = 8.0 Hz, 1H, Ar-H26), 7.98 (dq, J = 6.3, 3.0 Hz, 2H, Ar-H19,24), 7.86 (d, J = 7.2 Hz, 1H, Ar-H22), 7.78 (d, J = 7.3 Hz, 1H, Ar-H8), 7.68-7.51 (m, 4H, Ar-H5,20,21,25), 7.34 (dd, J = 8.2, 4.3 Hz, 1H, Ar-H2), 7.15 (s, 1H, Ar-H17), 7.06 (q, J = 7.1 Hz, 1H, Ar-H7... | 169.14, 142.60, 136.80, 133.98, 130.79, 130.51, 129.28, 129.21, 127.68, 127.36, 126.67, 126.03, 125.98, 124.13, 122.78, 121.27, 118.81, 118.60, 118.57, 111.81, 32.63, 25.72, 24.98 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 |
97c95f8b06faa7818807 | [
3365,
3042,
2915,
2862,
1655,
1556,
1377
] | experimental | 11.13 (s, 1H, N-H24, amide), 10.77 (s, 1H, N-H23), 8.23 (s, 1H, Ar-H15), 7.63-7.56 (m, 1H, Ar-H2), 7.52 (d, J = 7.8 Hz, 1H, Ar-H4), 7.37-7.17 (m, 4H, Ar-H1,18,19,20), 7.12 (dd, J = 5.9, 2.3 Hz, 1H, Ar-H6), 7.09-7.01 (m, 1H, Ar-H7), 6.96 (q, J = 7.6 Hz, 1H, Ar-H5), 2.80-2.63 (m, 4H, Ar-H10″,12), 2.38 (d, J = 10.7 Hz, 3H... | 168.98, 144.69, 141.97, 136.78, 132.70, 131.34, 129.67, 127.68, 126.61, 126.55, 122.75, 121.26, 118.78, 118.55, 114.63, 111.79, 40.60, 40.39, 40.19, 39.98, 39.77, 39.56, 39.35, 32.51, 25.79, 24.92, 19.84 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 |
7ecf351402591fcfca19 | [
3299,
3230,
3060,
2938,
2847,
1652,
1606,
1542,
1246
] | experimental | 11.05 (s, 1H, N-H1), 10.75 (s, 1H, N-H15, amide), 7.88 (s, 1H, Ar-H25), 7.64-7.56 (m, 1H, Ar-H5), 7.55-7.43 (m, 2H, Ar-H18,22), 7.33 (dq, J = 7.9, 1.1 Hz, 1H, Ar-H8), 7.11 (d, J = 2.3 Hz, 1H, Ar-H2), 7.05 (ddd, J = 8.1, 7.0, 1.2 Hz, 1H, Ar-H7), 7.01-6.91 (m, 3H, Ar-H6,19,21), 3.78 (d, J = 1.5 Hz, 3H, CH324), 2.70 (ddd,... | 168.36, 160.38, 142.12, 136.29, 128.46, 128.07, 127.21, 126.92, 122.27, 120.77, 118.31, 118.09, 118.07, 114.23, 111.30, 55.24, 32.02, 25.35, 24.43 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 |
dab81457f355c105bc20 | [
3368,
3036,
2926,
2865,
1643,
1598,
1557,
1284
] | experimental | 11.26 (s, 1H, Ar-H21), 10.99 (s, 1H, Ar-H17), 10.76 (s, 1H, Ar-H15, amide), 8.03 (s, 1H, Ar-H26), 7.70 (s, 1H, Ar-H18), 7.53 (t, J = 9.5 Hz, 2H, Ar-H5,8), 7.42 (d, J = 9.8 Hz, 1H, Ar-H24), 7.37 (s, 1H, Ar-H23), 7.33 (d, J = 7.8 Hz, 1H, Ar-H2), 7.13 (s, 1H, Ar-H21), 7.05 (d, J = 7.8 Hz, 1H, Ar-H6), 6.98-6.92 (m, 1H, Ar-... | 168.21, 144.35, 136.68, 136.30, 127.56, 127.23, 126.26, 125.52, 122.27, 120.75, 120.33, 118.95, 118.32, 118.05, 111.92, 111.88, 111.29, 101.82, 32.04, 25.32, 24.48 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 |
a3b4ba521abce6e38418 | [
3363,
3036,
2946,
2865,
1646,
1599,
1565,
1278
] | experimental | 10.74 (s, 1H, N-H15, amide), 9.91 (s, 1H, N-H1), 7.52-7.48 (m, 1H, Ar-H5), 7.29-7.21 (m, 5H, Ar-H22,23,24,25,26), 7.18-7.13 (m, 2H, Ar-H7,8), 7.10-7.04 (m, 2H, Ar-H2,6), 2.77 (dt, J = 12.7, 7.7 Hz, 2H, H13), 2.68 (d, J = 7.5 Hz, 2H, H12), 2.53 (d, J = 7.5 Hz, 1H, H11″), 2.47-2.43 (m, 1H, H11′), 1.93-1.83 (m, 4H, H12,18... | 168.57, 151.19, 141.37, 136.28, 128.24, 128.13, 127.18, 125.79, 125.69, 122.14, 120.77, 120.74, 118.25, 118.01, 111.27, 33.72, 32.19, 31.54, 26.03, 24.43, 15.99 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 |
bef68935379cb813afa0 | [
3305,
3160,
3041,
2921,
2865,
1643,
1544,
1486,
1202
] | experimental | 11.12 (s, 1H, N-H25), 10.76 (s, 1H, N-H1), 7.79 (d, J = 8.4 Hz, 1H, Ar-H5), 7.58 (dt, J = 8.2, 2.5 Hz, 2H, Ar-H20,24), 7.52 (dd, J = 7.9, 3.4 Hz, 1H, Ar-H16), 7.40-7.27 (m, 4H, Ar-H6,8,18,22), 7.12 (d, J = 2.3 Hz, 1H, Ar-H2), 7.06 (t, J = 7.5 Hz, 1H, Ar-H7), 7.00-6.82 (m, 3H, Ar-H21,23,27), 2.72 (q, J = 7.9 Hz, 2H, H13... | 168.98, 138.54, 136.80, 136.41, 129.28, 129.24, 129.18, 129.11, 127.64, 127.44, 122.72, 121.29, 118.82, 118.78, 118.55, 111.80, 32.13, 26.25, 24.87 | null | null | null | false | PMC:13234927 | CC-BY | cc by | commercial | europepmc | PMC13234927 |
453eea13a9b7712af512 | [
3341,
3050,
2955,
1674
] | experimental | 10.70 (s, 1H, CONH), 8.41 (dd, J = 6.0, 3.2 Hz, 1H, Ar-H), 8.36 (s, 1H, H-2 indole), 8.07 (d, J = 7.9 Hz, 1H, Ar-H), 7.98 (d, J = 8.1 Hz, 1H, Ar-H), 7.65 (d, J = 8.6 Hz, 2H, Ph-H), 7.58 (dd, J = 6.1, 3.2 Hz, 1H, Ar-H), 7.50 (t, J = 7.7 Hz, 1H, Ar-H), 7.40-7.35 (m, 3H, Ar-H), 7.31 (dd, J = 6.1, 3.1 Hz, 2H, Ar-H), 5.24 (... | 166.1 (C O), 162.5 (C-3a benzo[d]thiazole), 153.9 (C-2 benzo[d]thiazole), 137.8, 137.6, 133.3, 133.1, 129.0, 127.4, 126.4, 125.1, 124.6, 123.2, 122.0, 121.9, 121.8, 121.1, 121.0, 111.0, 110.2, 49.5 (CH2, NCH2CO) ppm | null | null | null | false | PMC:13234837 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13234837 |
5357eb1b3896f3b48eb9 | [
3341,
3050,
2955,
1674
] | experimental | 10.32 (s, 1H, CONH), 8.45-8.42 (m, 1H, Ar-H), 8.37 (s, 1H, H-2 indole), 8.07 (d, J = 7.9 Hz, 1H, Ar-H), 7.99 (d, J = 8.1 Hz, 1H, Ar-H), 7.93 (td, J = 7.9, 3.4 Hz, 1H, Ar-H), 7.60-7.56 (m, 1H, Ar-H), 7.50 (t, J = 7.7 Hz, 1H, Ar-H), 7.38 (t, J = 7.6 Hz, 1H, Ar-H), 7.35-7.29 (m, 3H, Ar-H), 7.19-7.13 (m, 2H, Ar-H), 5.32 (s... | 166.3 C O, 162.3 (C-3a benzo[d]thiazole), 154.3, 153.7 (C-2 benzo[d]thiazole), 152.7, 137.3, 133.2, 133.0, 126.2, 125.0, 124.5, 124.4, 123.7, 123.1, 121.8, 121.7, 121.6, 121.0, 115.7, 115.5, 110.8, 110.0, 49.2 (CH2, NCH2CO) ppm | null | null | null | false | PMC:13234837 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13234837 |
8e0d8768d502c05bbae8 | [
3331,
3035,
2955,
1669
] | experimental | 10.05 (s, 1H, CONH), 8.44-8.41 (m, 1H), 8.38 (s, 1H, H-2 indole), 8.07 (d, J = 7.8 Hz, 1H), 7.99 (d, J = 8.0 Hz, 1H), 7.76 (dd, J = 8.2, 1.6 Hz, 1H), 7.62-7.57 (m, 1H), 7.55-7.47 (m, 2H), 7.40-7.30 (m, 4H), 7.21 (td, J = 7.7, 1.6 Hz, 1H), 5.33 (s, 2H, NCH2CO) ppm | 166.3 C O, 162.3 (C-3a benzo[d]thiazole), 153.7 (C-2 benzo[d]thiazole), 137.3, 134.4, 133.1, 133.0, 129.6, 127.6, 126.6, 126.3, 126.2, 125.9, 125.0, 124.4, 123.1, 121.9, 121.7, 121.6, 121.0, 110.8, 110.0, 49.2 (CH2, NCH2CO) ppm | null | null | null | false | PMC:13234837 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13234837 |
eeabb67ca6037f33d1a0 | [
3214,
3025,
2940,
1663
] | experimental | 9.57 (s, 1H, CONH), 8.44-8.41 (m, 1H), 8.35 (s, 1H, H-2 indole), 8.07 (d, J = 7.8 Hz, 1H), 7.99 (d, J = 8.0 Hz, 1H), 7.72 (d, J = 8.8 Hz, 1H), 7.60-7.57 (m, 1H), 7.50 (t, J = 7.6 Hz, 1H), 7.38 (t, J = 7.6 Hz, 1H), 7.35-7.30 (m, 2H), 6.64 (d, J = 2.7 Hz, 1H), 6.47 (dd, J = 8.9, 2.7 Hz, 1H), 5.26 (s, 2H, NCH2CO), 3.85 (s... | 165.5 C O, 162.4 (C-3a benzo[d]thiazole), 157.0 (Cq, Ar-OCH3), 153.7 (C-2 benzo[d]thiazole), 151.3, 137.3, 133.1, 133.0, 126.2, 125.0, 124.4, 123.3, 123.0, 121.8, 121.7, 121.6, 121.0, 119.8, 110.8, 109.9, 104.1, 98.9, 55.8 (OCH3), 55.3 (OCH3), 49.3 (CH2, NCH2CO) ppm | null | null | null | false | PMC:13234837 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13234837 |
76fc87483e867931163d | [
3321,
3035,
2950,
1661
] | experimental | 10.48 (s, 1H, CONH), 8.44-8.41 (m, 1H), 8.37 (s, 1H, H-2 indole), 8.07 (d, J = 7.6 Hz, 1H), 7.99 (d, J = 8.0 Hz, 1H), 7.61 (dd, J = 8.5, 1.3 Hz, 2H), 7.59-7.55 (m, 1H), 7.50 (ddd, J = 8.2, 7.2, 1.2 Hz, 1H), 7.38 (ddd, J = 8.2, 7.2, 1.2 Hz, 1H), 7.35-7.29 (m, 4H), 7.08 (tt, J = 7.4, 1.2 Hz, 1H), 5.23 (s, 2H, NCH2CO) ppm | 165.7 C O, 162.4 (C-3a benzo[d]thiazole), 153.7 (C-2 benzo[d]thiazole), 138.7, 137.4, 133.2, 133.0, 128.9, 126.2, 124.9, 124.4, 123.6, 123.0, 121.8, 121.7, 121.6, 121.0, 119.2, 110.8, 109.9, 49.4 (CH2, NCH2CO) ppm | null | null | null | false | PMC:13234837 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13234837 |
f042a90ab9193fcbbc00 | [
3294,
3005,
2925,
1671
] | experimental | 10.41 (s, 1H, CONH), 8.43-8.39 (m, 1H), 8.35 (s, 1H, H-2 indole), 8.06 (d, J = 8.0 Hz, 1H), 7.98 (d, J = 8.1 Hz, 1H), 7.56 (dd, J = 6.6, 2.8 Hz, 1H), 7.49 (dd, J = 8.0, 6.4 Hz, 3H), 7.38 (t, J = 7.6 Hz, 1H), 7.33-7.29 (m, 2H), 7.13 (d, J = 8.2 Hz, 2H), 5.20 (s, 2H, NCH2CO), 2.25 (s, 3H, CH3) ppm | 165.5 C O, 162.4 (C-3a benzo[d]thiazole), 153.6 (C-2 benzo[d]thiazole), 137.4, 136.2, 133.2, 133.0, 132.7, 129.3, 126.3, 125.0, 124.4, 123.0, 121.9, 121.7, 121.6, 121.0, 119.7, 110.8, 110.0, 49.4 (CH2, NCH2CO), 20.5 (CH3) ppm | null | null | null | false | PMC:13234837 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13234837 |
bf0a280fca887d188d5b | [
3224,
3015,
2980,
1661
] | experimental | 8.43-8.36 (m, 2H, Ar-H and CONH), 8.26 (s, 1H, H-2 indole), 8.07 (d, J = 7.9 Hz, 1H), 7.98 (d, J = 8.1 Hz, 1H), 7.49 (ddd, J = 8.2, 7.2, 1.3 Hz, 1H), 7.41-7.36 (m, 2H), 7.31-7.27 (m, 4H), 7.23-7.19 (m, 3H), 4.95 (s, 2H, NCH2CO), 3.35 (t, J = 7.3 Hz, 2H, NH-CH2), 2.75 (t, J = 7.2 Hz, 2H, CH2-Ph) ppm | 166.7 C O, 162.4 (C-3a benzo[d]thiazole), 153.7 (C-2 benzo[d]thiazole), 139.3, 137.1, 133.1, 133.0, 128.7, 128.4, 126.3, 126.2, 125.0, 124.4, 123.0, 121.9, 121.7, 121.6, 121.0, 110.8, 109.9, 49.0 (CH2, NCH2CO), 40.4 (CH2, NH-CH2), 35.0 (CH2, CH2-Ph) ppm | null | null | null | false | PMC:13234837 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13234837 |
2ae39c05da68290acf03 | [
3310,
3020,
2930,
1671
] | experimental | 10.41 (s, 1H, CONH), 8.42 (dd, J = 6.2, 3.0 Hz, 1H), 8.35 (s, 1H, H-2 indole), 8.07 (d, J = 7.9 Hz, 1H), 7.98 (d, J = 8.1 Hz, 1H), 7.56 (dd, J = 6.4, 2.9 Hz, 1H), 7.50 (t, J = 7.7 Hz, 1H), 7.45 (s, 1H), 7.38 (t, J = 7.7 Hz, 2H), 7.33-7.30 (m, 2H), 7.20 (t, J = 7.9 Hz, 1H), 6.90 (d, J = 7.6 Hz, 1H), 5.21 (s, 2H, NCH2CO)... | 165.6 C O, 162.4 (C-3a benzo[d]thiazole), 153.6 (C-2 benzo[d]thiazole), 138.6, 138.1, 137.4, 133.2, 133.0, 128.8, 126.3, 125.0, 124.4, 124.4, 123.1, 121.9, 121.7, 121.6, 121.0, 119.8, 116.4, 110.8, 110.0, 49.4 (CH2, NCH2CO), 21.2 (CH3) ppm | null | null | null | false | PMC:13234837 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13234837 |
db7881563d0cb7f7dec9 | [
3226,
3030,
2950,
1669
] | experimental | 9.73 (s, 1H, CONH), 8.42 (dd, J = 6.7, 1.7 Hz, 1H), 8.36 (s, 1H, H-2 indole), 8.07 (d, J = 7.8 Hz, 1H), 7.98 (d, J = 7.7 Hz, 1H), 7.61-7.57 (m, 1H), 7.49 (ddd, J = 8.2, 7.2, 1.3 Hz, 1H), 7.38 (ddd, J = 8.2, 7.2, 1.1 Hz, 1H), 7.35-7.27 (m, 3H), 7.03 (s, 1H), 6.96 (d, J = 8.0 Hz, 1H), 5.24 (s, 2H, NCH2CO), 2.23 (s, 3H, C... | 165.7 C O, 162.4 (C-3a benzo[d]thiazole), 153.7 (C-2 benzo[d]thiazole), 137.3, 134.6, 133.2, 133.1, 133.0, 131.7, 130.9, 126.6, 126.3, 125.0, 124.9, 124.4, 123.0, 121.9, 121.7, 121.6, 121.0, 110.8, 109.9, 49.2 (CH2, NCH2CO), 20.5 (CH3), 17.8 (CH3) ppm | null | null | null | false | PMC:13234837 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13234837 |
2c1312c55cdba2c1a373 | [
3351,
3050,
2970,
1671,
1561,
1357
] | experimental | 11.02 (s, 1H, CONH), 8.63 (d, J = 2.3 Hz, 1H), 8.43 (dd, J = 6.1, 3.2 Hz, 1H), 8.38 (s, 1H, H-2 indole), 8.07 (d, J = 7.9 Hz, 1H), 7.99 (d, J = 8.1 Hz, 1H), 7.95 (ddd, J = 7.5, 4.1, 2.1 Hz, 2H), 7.64 (t, J = 8.2 Hz, 1H), 7.60 (dd, J = 6.2, 3.2 Hz, 1H), 7.50 (t, J = 7.6 Hz, 1H), 7.38 (t, J = 7.5 Hz, 1H), 7.32 (dd, J = 6... | 166.7 C O, 162.4 (C-3a benzo[d]thiazole), 153.7 (C-2 benzo[d]thiazole), 148.0, 139.8, 137.5, 133.2, 133.0, 130.4, 126.3, 125.2, 124.9, 124.4, 123.1, 121.9, 121.7, 121.6, 121.0, 118.2, 113.4, 110.9, 110.1, 49.3 (CH2, NCH2CO) ppm | null | null | null | false | PMC:13234837 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13234837 |
da36d5ceae05784cc416 | [
3348,
3055,
2945,
1669
] | experimental | 10.13 (s, 1H, CONH), 8.45-8.41 (m, 1H), 8.37 (s, 1H, H-2 indole), 8.07 (d, J = 7.9 Hz, 1H), 7.99 (d, J = 8.1 Hz, 1H), 7.80 (d, J = 8.8 Hz, 1H), 7.70 (d, J = 2.5 Hz, 1H), 7.61-7.56 (m, 1H), 7.50 (t, J = 7.6 Hz, 1H), 7.42 (dd, J = 8.8, 2.4 Hz, 1H), 7.38 (t, J = 7.6 Hz, 1H), 7.35-7.30 (m, 2H), 5.33 (s, 2H, NCH2CO) ppm | 166.5 C O, 162.3 (C-3a benzo[d]thiazole), 153.7 (C-2 benzo[d]thiazole), 137.3, 133.6, 133.1, 133.0, 129.7, 129.1, 127.7, 127.2, 126.8, 126.2, 125.0, 124.4, 123.1, 121.9, 121.7, 121.6, 121.0, 110.8, 110.1, 49.2 (CH2, NCH2CO) ppm | null | null | null | false | PMC:13234837 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13234837 |
0116df7d58126757e46a | [
3337,
3030,
2960,
1674
] | experimental | 10.63 (s, 1H, CONH), 8.41 (dd, J = 6.1, 3.2 Hz, 1H), 8.35 (s, 1H, H-2 indole), 8.06 (d, J = 7.8 Hz, 1H), 7.98 (d, J = 8.1 Hz, 1H), 7.60-7.54 (m, 3H), 7.53-7.47 (m, 3H), 7.38 (t, J = 7.6 Hz, 1H), 7.31 (dd, J = 6.1, 3.1 Hz, 2H), 5.23 (s, 2H, NCH2CO) ppm | 166.0 C O, 162.4 (C-3a benzo[d]thiazole), 153.7 (C-2 benzo[d]thiazole), 138.1, 137.5, 133.2, 133.0, 131.8, 126.3, 125.0, 124.5, 123.1, 121.9, 121.7, 121.7, 121.2, 121.0, 115.3, 110.9, 110.0, 49.4 (CH2, NCH2CO) ppm | null | null | null | false | PMC:13234837 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13234837 |
4e63764b294568154f8f | [
3316,
3025,
2955,
1669
] | experimental | 9.81 (s, 1H, CONH), 8.44-8.40 (m, 1H), 8.37 (s, 1H, H-2 indole), 8.06 (d, J = 7.9 Hz, 1H), 7.98 (d, J = 8.1 Hz, 1H), 7.60 (d, J = 7.7 Hz, 1H), 7.49 (t, J = 7.7 Hz, 1H), 7.43 (d, J = 8.0 Hz, 1H), 7.40-7.30 (m, 3H), 7.23 (d, J = 7.5 Hz, 1H), 7.16 (t, J = 7.6 Hz, 1H), 7.09 (t, J = 7.4 Hz, 1H), 5.26 (s, 2H, NCH2CO), 2.25 (... | 165.9 C O, 162.5 (C-3a benzo[d]thiazole), 153.8 (C-2 benzo[d]thiazole), 137.4, 135.8, 133.3, 133.1, 131.8, 130.5, 126.4, 126.2, 125.6, 125.1, 124.9, 124.5, 123.1, 121.9, 121.8, 121.7, 121.1, 110.8, 110.0, 49.3 (CH2, NCH2CO), 17.9 (CH3) ppm | null | null | null | false | PMC:13234837 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13234837 |
b6044b8defd32804a876 | [
3321,
3065,
2930,
1673
] | experimental | 10.41 (s, 1H, CONH), 8.43-8.41 (m, 1H), 8.36 (s, 1H, H-2 indole), 8.07 (d, J = 7.5 Hz, 1H), 7.99 (d, J = 8.0 Hz, 1H), 7.58-7.54 (m, 1H), 7.53-7.47 (m, 3H), 7.38 (ddd, J = 8.2, 7.2, 1.2 Hz, 1H), 7.33-7.30 (m, 2H), 7.16 (d, J = 8.4 Hz, 2H), 5.20 (s, 2H, NCH2CO), 2.55 (q, J = 7.6 Hz, 2H, Ph-CH2), 1.15 (t, J = 7.6 Hz, 3H, ... | 165.4 C O, 162.4 (C-3a benzo[d]thiazole), 153.7 (C-2 benzo[d]thiazole), 139.0, 137.4, 136.3, 133.2, 133.0, 128.1, 126.2, 124.9, 124.4, 123.0, 121.8, 121.7, 121.6, 121.0, 119.3, 110.8, 109.9, 49.4 (CH2, NCH2CO), 27.6 (Ph-CH2), 15.7 (CH3) ppm | null | null | null | false | PMC:13234837 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13234837 |
AJCQUIFRMABSOZ-UHFFFAOYSA-N | [
3318,
3146,
1704,
1669,
1654,
1567,
1520,
1490,
1454,
1364,
1295,
1211,
1120,
1051,
962,
819,
796,
759,
690
] | experimental | 9.79 (s, 1H, NH-amide), 9.17 (br. s, 1H, CH2NH), 8.92 (s, 1H, CH), 8.08 (s, 1H, CH), 8.01 (d, J = 7.4 Hz, 1H, CH), 7.76 (t, J = 7.6 Hz, 1H, CH), 7.52 (d, J = 8.2 Hz, 1H, CH), 7.46 (t, J = 7.4 Hz, 1H, CH), 7.44 (t, J = 7.6 Hz, 1H, CH), 7.23 (d, J = 7.1 Hz, 1H, CH), 7.17 (t, J = 7.3 Hz, 1H, CH), 7.10 (t, J = 7.1 Hz, 1H, ... | 164.87, 161.57, 160.83, 154.37, 148.19, 141.77, 135.95, 134.66, 132.00, 130.89, 130.79, 129.22, 126.52, 126.00, 125.63, 125.16, 119.20, 118.91, 116.63, 52.38, 35.37, 18.28 | Cc1ccccc1NC(=O)Cn1cc(CNC(=O)c2cc3ccccc3oc2=O)nn1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Ring2] | AJCQUIFRMABSOZ-UHFFFAOYSA-N | true | PMC:13227517 | CC-BY | cc by | commercial | europepmc | PMC13227517 |
LHKYRKSSDXKQLL-UHFFFAOYSA-N | [
3318,
3146,
1704,
1669,
1654,
1567,
1520,
1490,
1454,
1364,
1295,
1211,
1120,
1051,
962,
819,
796,
759,
690
] | experimental | 10.40 (s, 1H, NH-amide), 9.18 (br. s, 1H, CH2NH), 8.92 (s, 1H, CH), 8.09 (s, 1H, CH), 8.01 (d, J = 7.4 Hz, 1H, CH), 7.76 (t, J = 7.6 Hz, 1H, CH), 7.52 (d, J = 8.2 Hz, 1H, CH), 7.45 (t, J = 7.4 Hz, 1H, CH), 7.41 (s, 1H, CH), 7.36 (d, J = 7.8 Hz, 1H, CH), 7.20 (t, J = 7.7 Hz, 1H, CH), 6.90 (d, J = 7.3 Hz, 1H, CH), 5.32 (... | 164.57, 161.58, 160.83, 154.38, 148.21, 141.65, 138.79, 138.58, 134.65, 130.79, 129.21, 128.37, 125.63, 124.92, 120.17, 119.19, 118.91, 116.82, 116.62, 52.71, 35.37, 21.63 | Cc1cccc(NC(=O)Cn2cc(CNC(=O)c3cc4ccccc4oc3=O)nn2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C] | LHKYRKSSDXKQLL-UHFFFAOYSA-N | true | PMC:13227517 | CC-BY | cc by | commercial | europepmc | PMC13227517 |
BCQPJKLBSVISMM-UHFFFAOYSA-N | [
3350,
3259,
1703,
1656,
1650,
1567,
1507,
1449,
1330,
1301,
1232,
1183,
1125,
1051,
998,
969,
829,
796,
710,
656
] | experimental | 10.28 (s, 1H, NH-amide), 9.14 (br. s, 1H, CH2NH), 8.90 (s, 1H, CH), 8.07 (s, 1H, CH), 7.99 (d, J = 6.9 Hz, 1H, CH), 7.76 (t, J = 6.7 Hz, 1H, CH), 7.54-7.40 (m, 4H, 4CH), 6.90 (d, J = 7.9 Hz, 2H, 2CH), 5.28 (s, 2H, CH2), 4.64 (br. s, 2H, CH2NH), 3.72 (s, 3H, OCH3) | 164.10, 161.58, 160.82, 155.97, 154.37, 148.18, 141.81, 134.64, 131.96, 130.78, 129.23, 125.62, 121.20, 119.21, 118.91, 116.62, 114.46, 55.61, 52.62, 35.37 | COc1ccc(NC(=O)Cn2cc(CNC(=O)c3cc4ccccc4oc3=O)nn2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C] | BCQPJKLBSVISMM-UHFFFAOYSA-N | true | PMC:13227517 | CC-BY | cc by | commercial | europepmc | PMC13227517 |
DOCUNRIGMNJXDJ-UHFFFAOYSA-N | [
3350,
3259,
1703,
1656,
1650,
1567,
1507,
1449,
1330,
1301,
1232,
1183,
1125,
1051,
998,
969,
829,
796,
710,
656
] | experimental | 10.45 (s, 1H, NH-amide), 9.19 (br. s, 1H, CH2NH), 8.92 (s, 1H, CH), 8.10 (s, 1H, CH), 8.01 (d, J = 7.3 Hz, 1H, CH), 7.76 (d, J = 7.4 Hz, 1H, CH), 7.52 (d, J = 8.1 Hz, 1H, CH), 7.45 (t, J = 7.2 Hz, 1H, CH), 6.95 (s, 2H, 2CH), 5.30 (s, 2H, CH2), 4.63 (br. s, 2H, CH2NH), 3.72 (s, 6H, 2OCH3), 3.61 (s, 3H, OCH3) | 164.52, 161.57, 160.84, 154.37, 153.23, 148.21, 141.25, 134.98, 134.66, 134.04, 130.79, 129.23, 125.63, 119.18, 118.91, 116.63, 97.24, 60.55, 56.10, 52.68, 35.38 | COc1cc(NC(=O)Cn2cc(CNC(=O)c3cc4ccccc4oc3=O)nn2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Ring2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S][O][C] | DOCUNRIGMNJXDJ-UHFFFAOYSA-N | true | PMC:13227517 | CC-BY | cc by | commercial | europepmc | PMC13227517 |
QDZRRVAYVQTIKG-UHFFFAOYSA-N | [
3307,
3228,
1702,
1652,
1608,
1567,
1533,
1460,
1455,
1402,
1304,
1245,
1141,
1120,
1092,
1012,
959,
923,
829,
796,
757
] | experimental | 10.47 (s, 1H, NH-amide), 9.15 (br. s, 1H, CH2NH), 8.89 (s, 1H, CH), 8.10 (s, 1H, CH), 7.98 (d, J = 6.5 Hz, 1H, CH), 7.80-7.68 (m, 2H, 2CH), 7.49 (d, J = 7.9 Hz, 1H, CH), 7.46-7.38 (m, 2H, 2CH), 7.34 (t, J = 6.5 Hz, 1H, CH), 7.12 (d, J = 7.0 Hz, 1H, CH), 5.34 (s, 2H, CH2), 4.63 (br. s, 2H, CH2NH) | 165.03, 161.55, 160.74, 154.32, 148.13, 141.89, 140.21, 134.57, 133.58, 131.01, 130.70, 129.24, 125.54, 123.91, 119.16, 119.13, 118.83, 118.06, 116.54, 52.69, 35.33 | O=C(Cn1cc(CNC(=O)c2cc3ccccc3oc2=O)nn1)Nc1cccc(Cl)c1 | [O][=C][Branch2][Ring2][C][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | QDZRRVAYVQTIKG-UHFFFAOYSA-N | true | PMC:13227517 | CC-BY | cc by | commercial | europepmc | PMC13227517 |
OTXSQTNOJMMMQP-UHFFFAOYSA-N | [
3307,
3228,
1702,
1652,
1608,
1567,
1533,
1460,
1455,
1402,
1304,
1245,
1141,
1120,
1092,
1012,
959,
923,
829,
796,
757
] | experimental | 10.62 (s, 1H, NH-amide), 9.18 (br. s, 1H, CH2NH), 8.91 (s, 1H, CH), 8.11 (s, 1H, CH), 8.00 (d, J = 7.1 Hz, 1H, CH), 7.76 (t, J = 7.5 Hz, 1H, CH), 7.60 (d, J = 8.4 Hz, 2H, 2CH), 7.52 (d, J = 8.2 Hz, 1H, CH), 7.45 (t, J = 7.3 Hz, 1H, CH), 7.39 (d, J = 8.4 Hz, 2H, 2CH), 5.34 (s, 2H, CH2), 4.64 (br. s, 2H, CH2NH) | 164.85, 161.60, 160.80, 154.37, 148.19, 141.73, 137.82, 134.65, 130.78, 129.29, 129.23, 127.80, 125.62, 121.23, 119.20, 118.90, 116.62, 52.70, 35.37 | O=C(Cn1cc(CNC(=O)c2cc3ccccc3oc2=O)nn1)Nc1ccc(Cl)cc1 | [O][=C][Branch2][Ring2][C][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | OTXSQTNOJMMMQP-UHFFFAOYSA-N | true | PMC:13227517 | CC-BY | cc by | commercial | europepmc | PMC13227517 |
JUFZWRRAFMVEAM-UHFFFAOYSA-N | [
3324,
3074,
2229,
1702,
1677,
1653,
1653,
1567,
1526,
1492,
1449,
1365,
1295,
1244,
1162,
1122,
1049,
960,
866,
831,
797,
760,
713
] | experimental | 10.72 (s, 1H, NH-amide), 9.18 (t, J = 4.7 Hz, 1H, CH2NH), 8.92 (s, 1H, CH), 8.08 (s, 1H, CH), 8.01 (d, J = 7.6 Hz, 1H, CH), 7.85 (d, J = 7.6 Hz, 1H, CH), 7.76 (t, J = 7.8 Hz, 1H, CH), 7.72-7.66 (m, 2H, 2CH), 7.52 (d, J = 8.3 Hz, 1H, CH), 7.45 (t, J = 7.4 Hz, 1H, 1CH), 7.38 (t, J = 7.2 Hz, 1H, 1CH), 5.45 (s, 2H, CH2), 4... | 165.68, 161.57, 160.82, 154.38, 148.20, 141.80, 139.80, 134.65, 134.46, 133.94, 130.79, 129.26, 126.55, 125.66, 125.62, 119.19, 118.91, 117.09, 116.63, 107.10, 52.27, 35.34 | N#Cc1ccccc1NC(=O)Cn1cc(CNC(=O)c2cc3ccccc3oc2=O)nn1 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Ring2] | JUFZWRRAFMVEAM-UHFFFAOYSA-N | true | PMC:13227517 | CC-BY | cc by | commercial | europepmc | PMC13227517 |
RTWGZJWKIJUQSE-UHFFFAOYSA-N | [
3324,
3074,
2229,
1702,
1677,
1653,
1653,
1567,
1526,
1492,
1449,
1365,
1295,
1244,
1162,
1122,
1049,
960,
866,
831,
797,
760,
713
] | experimental | 10.84 (s, 1H, NH-amide), 9.18 (t, J = 5.1 Hz, 1H, CH2NH), 8.93 (s, 1H, CH), 8.08 (s, 1H, CH), 8.05 (s, 1H, CH), 8.02 (d, J = 7.7 Hz, 1H, CH), 7.83-7.72 (m, 2H, 2CH), 7.60-7.55 (m, 2H, 2CH), 7.54 (d, J = 8.4 Hz, 1H, CH), 7.46 (t, J = 7.5 Hz, 1H, 1CH), 5.37 (s, 2H, CH2), 4.63 (d, J = 5.1 Hz, 2H, CH2NH) | 165.49, 161.58, 160.84, 154.39, 148.22, 141.77, 139.64, 134.67, 130.95, 130.80, 129.24, 127.85, 125.64, 124.28, 122.34, 119.07, 118.92, 116.64, 112.19, 106.03, 52.85, 35.35 | N#Cc1cccc(NC(=O)Cn2cc(CNC(=O)c3cc4ccccc4oc3=O)nn2)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C] | RTWGZJWKIJUQSE-UHFFFAOYSA-N | true | PMC:13227517 | CC-BY | cc by | commercial | europepmc | PMC13227517 |
IPBPBMWLWYHLNM-UHFFFAOYSA-N | [
3310,
3299,
2228,
1693,
1670,
1645,
1598,
1569,
1534,
1448,
1407,
1308,
1257,
1241,
1230,
1169,
1123,
1092,
1068,
959,
923,
810,
795,
767,
749,
669
] | experimental | 10.92 (s, 1H, NH-amide), 9.18 (br. s, 1H, CH2NH), 8.92 (s, 1H, CH), 8.09 (s, 1H, CH), 8.01 (d, J = 7.5 Hz, 1H, CH), 7.85-7.70 (m, 5H, 5CH), 7.52 (d, J = 8.3 Hz, 1H, CH), 7.45 (t, J = 7.4 Hz, 1H, 1CH), 5.39 (s, 2H, CH2), 4.64 (br. s, 2H, CH2NH) | 165.66, 161.57, 160.83, 154.37, 148.21, 143.05, 141.85, 134.66, 133.93, 130.79, 129.23, 125.63, 119.73, 119.37, 119.18, 118.90, 116.63, 106.01, 52.73, 35.37 | N#Cc1ccc(NC(=O)Cn2cc(CNC(=O)c3cc4ccccc4oc3=O)nn2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C] | IPBPBMWLWYHLNM-UHFFFAOYSA-N | true | PMC:13227517 | CC-BY | cc by | commercial | europepmc | PMC13227517 |
180d1eb7bdabf9b8f2f1 | [
2593,
2361,
2343,
1602,
1508,
1457,
1410,
1374,
1301,
1245
] | experimental | 6.54 (d, 2H, J = 2.4 Hz), 6.29 (t, 1H, J = 2.4 Hz), 4.39 (s, 4H, O-CH2), 4.37 (s, 2H, CH2-Br), 4.03 (s, 2H, CCage-H) | 158.16, 140.96, 108.95, 102.10, 70.84 (Ccage), 69.18 (Ccage), 57.76, 32.20 | null | null | null | false | PMC:13227497 | CC-BY | cc by | commercial | europepmc | PMC13227497 |
c78d2c6a99ed87e03c97 | [
2593,
2361,
2343,
1602,
1508,
1457,
1410,
1374,
1301,
1245
] | experimental | 6.54 (s, 2H), 4.42 (s, 4H, O-CH2), 4.35 (s, 2H, O-CH2), 4.30 (s, 2H, CH2-Br), 4.05 (s, 1H, Cage-H) 3.96 (s, 2H, Cage-H) | 150.76, 135.85, 134.78, 108.47, 73.13 (Ccage), 71.19 (Ccage), 70.73 (Ccage), 70.30 (Ccage), 58.62, 58.14, 32.12 | null | null | null | false | PMC:13227497 | CC-BY | cc by | commercial | europepmc | PMC13227497 |
09664c54c93cf8031fa4 | [
3081,
2931,
2565,
2359,
1601,
1501,
1366,
1244,
1165,
1022,
808
] | experimental | 8.64 (d, 6H, J = 8.0 Hz, Ar-H), 7.20 (d, 6H, J = 8.0 Hz, Ar-H), 6.80 (d, 6H, J = 2.4 Hz, Ar-H), 6.64 (t, 3H, J = 4 Hz, Ar-H), 5.33 (s, 6H, Cage-H), 5.17 (s, 6H, OCH2-H), 4.62 (s, 12H, OCH2-H) | 170.08 (triazine ring-C), 162.00, 158.34, 139.45, 130.57, 128.22, 115.09, 107.84, 101.36, 73.42(C-cage), 68.62(C-cage), 61.88, 54.94 | null | null | null | false | PMC:13227497 | CC-BY | cc by | commercial | europepmc | PMC13227497 |
c029f79a40729dd335e3 | [
2916,
2854,
2591,
1594,
1502,
1355,
1247,
1123,
1014,
814,
721
] | experimental | 8.63 (d, 6H, J = 8.0 Hz, Ar-H), 7.19 (d, 6H, J = 8.0 Hz, Ar-H), 6.98 (s, 6H, Ar-H), 6.56 (s, 6H, OCH2-H), 5.24 (s, 3H, Cage-H), 5.08 (s, 6H, Cage-H), 4.65 (s, 12H, OCH2-H), 4.44 (s, 6H, OCH2-H) | 170.14 (triazine ring-C), 162.18, 151.25, 135.76, 132.51, 130.59, 128.19, 115.11, 107.83, 79.49 (C-cage), 79.11 (C-cage), 78.51 (C-cage), 78.01 (C-cage), 69.66, 59.47, 56.52 | null | null | null | false | PMC:13227497 | CC-BY | cc by | commercial | europepmc | PMC13227497 |
27ebca7210b2c868209b | [
3078,
2924,
2583,
1594,
1502,
1447,
1378,
1161,
1014,
821,
737
] | experimental | 7.65 (s, 3H, Ar-H), 7.63 (d, 6H, J = 8.0 Hz, Ar-H), 7.05 (d, 6H, J = 8.0 Hz, Ar-H), 6.63 (d, 6H, J = 2 Hz, Ar-H), 6.33 (t, 3H, J = 2.0 Hz Ar-H), 5.05 (s, 6H, OCH2-H), 4.42 (s, 12H, OCH2-H), 4.05 (s, 6H, Cage-H) | 158.30, 157.97, 141.62, 140.55, 134.29, 128.41, 123.90, 115.11, 106.96, 101.57, 71.01 (Cage-C), 69.31(OCH2-C), 69.09(Cage-C), 57.79(OCH2-C) | null | null | null | false | PMC:13227497 | CC-BY | cc by | commercial | europepmc | PMC13227497 |
d37efb49a1817049dadf | [
3068,
2926,
2588,
1589,
1508,
1440,
1373,
1224,
1015,
819,
711
] | experimental | 7.63 (s, 3H,Ar-H), 7.60 (d, 6H, J = 8.0 Hz, Ar-H), 7.01 (d, 6H, J = 8.0 Hz, Ar-H), 6.61 (s, 6H, Ar-H), 5.01 (s, 6H, OCH2-H), 4.44 (s, 12H, OCH2-H), 4.29 (s, 6H, OCH2-H), 4.09 (s, 3H, Cage-H), 3.96 (s, 6H, Cage-H) | 157.70, 151.03, 141.57, 135.20, 134.43, 128.45, 123.97, 115.11, 106.54, 105.68, 73.20 (C-cage), 71.17 (C-cage), 70.84 (C-cage), 70.27 (C-cage), 69.10, 58.51, 58.08 | null | null | null | false | PMC:13227497 | CC-BY | cc by | commercial | europepmc | PMC13227497 |
97f25ce50833b47f500f | [
3273,
2959,
1719,
1690,
1655,
1610,
1551,
1514,
1466,
1356,
1327,
1273,
1237,
1126,
992,
841,
720
] | experimental | null | 180.43 (C <svg xmlns="http://www.w3.org/2000/svg" version="1.0" width="13.200000pt" height="16.000000pt" viewBox="0 0 13.200000 16.000000" preserveAspectRatio="xMidYMid meet"><metadata> Created by potrace 1.16, written by Peter Selinger 2001-2019 </metadata><g transform="translate(1.000000,15.000000) scale(0.017500,-0.... | null | null | null | false | PMC:13227485 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13227485 |
018140bcb17fb341517c | [
3294,
2957,
1647,
1545,
1488,
1464,
1392,
1326,
1252,
1233,
1163,
1123,
1102,
837,
746,
689,
662,
629
] | experimental | null | 180.44 (C O, morpholine), 166.38, 166.37, 166.24 (C O and C N, overlapping), 156.04 (aromatic C-O), 152.47 (aromatic C-N), 137.39, 134.66 (aromatic C), 131.66, 128.59 (aromatic C), 126.59, 126.40 (aromatic CH), 119.75, 119.69, 118.69 (aromatic CH, diphenyl ether region), 68.20, 63.96 (OCH2), 49.51, 48.40 (NCH2), 40.61,... | null | null | null | false | PMC:13227485 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13227485 |
87682b30eec6b6c5083e | [
3313,
2954,
2866,
1688,
1644,
1607,
1548,
1514,
1464,
1430,
1392,
1352,
1326,
1264,
1236,
1187,
1163,
1123,
1022,
994,
873,
835,
699,
663,
635
] | experimental | null | 180.47 (C O, morpholine), 166.38 (C N/C O), 165.75 (C O), 156.03, 155.23 (aromatic C-N), 143.46 (aromatic C bearing isopropyl), 137.39 (aromatic C), 131.64, 128.59, 128.22, 126.62, 126.29 (aromatic CH), 68.20, 63.96 (OCH2), 49.51 (NCH2), 33.82 (CH of isopropyl), 29.51 (CH2), 23.78 (CH3, isopropyl × 2), 22.28 (CH2), 13.... | null | null | null | false | PMC:13227485 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13227485 |
78c36f61a3c4c7ceb675 | [
2959,
1649,
1607,
1550,
1509,
1465,
1415,
1325,
1119,
843,
667
] | experimental | null | 180.47 (C O, morpholine), 166.38 (C N/C O), 165.76 (C O), 146.22 (aromatic C bearing n-propyl), 137.40 (aromatic C), 130.42, 128.59, 128.22, 127.63 (aromatic C/CH), 68.20, 63.96 (OCH2), 49.51 (NCH2), 37.49, 24.63, 22.63 (propyl CH2 chain), 19.77 ppm (terminal CH3) | null | null | null | false | PMC:13227485 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13227485 |
5343f08d1cfcdf34aad0 | [
2925,
1692,
1641,
1610,
1551,
1508,
1470,
1428,
1397,
1308,
1238,
1124,
841,
748,
718,
700,
671
] | experimental | null | 180.56 (C O, morpholine), 166.38 (C N/C O), 165.72 (C O), 156.07, 155.06 (aromatic C-N), 137.39 (aromatic C), 128.59, 128.22, 127.63 (aromatic CH), 68.20, 63.96 (OCH2), 49.51 (NCH2), 40.01, 29.78 (CH2), 25.92 (CH2), 22.28 (CH2), 14.20 ppm (terminal CH3) | null | null | null | false | PMC:13227485 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13227485 |
d5b8a87dec39fa4aa97a | [
3201,
1701,
1600,
1450,
1432,
1200,
1153,
1077,
800,
701
] | experimental | 1 170.2, C 170.1, C 166.7, C 170.5, C 3 76.6, CH 4.75, m 74.7, CH 4.99, m 75.8, CH 4.69, m 76.3, CH 4.68, m 4 29.7, CH2 a: 2.99, dd (16.6, 3.4) 30.8, CH2 a: 3.11, dd (17.3, 5.6) 31.2, CH2 a: 3.04, dd (17.0, 3.0) 29.9, CH2 a: 2.99, dd (16.8, 3.4) b: 2.72, dd (16.5, 11.4) b: 2.83, dd (17.3, 6.5) b: 2.79, dd (17.0, 11.5) ... | null | null | null | null | false | PMC:13223891 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13223891 |
ece0c378230f123b2e73 | [
3276,
1710,
1619,
1472,
744
] | experimental | null | 176.5 (C, C2’, C2’’), 141.7 (C, C7’a, C7’’a), 129.2 (CH, C6’, C6’’), 127.7 (C, C3a’, C3’’a), 123.8 (CH, C4’, C4’’), 121.9 (CH, C5’, C5’’), 109.3 (CH, C7’, C7’’), 61.0 (C, C3’, C3’’), 38.1 (CH2, C1, C2). X-ray | null | null | null | false | PMC:13224053 | CC-BY | cc by | commercial | europepmc | PMC13224053 |
f89a14f09b1e8538740f | [
3270,
2890,
1740,
1707,
1652,
1610,
1464,
1342,
1205,
1021,
739
] | experimental | 7.19-7.17 (m, 2H, H4’, H4’’), 6.92 (ddd, J = 7.9, 1.7, 0.8 Hz, 2H, H6’, H6’’), 6.70 (bs, 1H, NH), 6.68 (bs, 1H, NH),6.54 (d, J = 7.9 Hz, 2H, H7’, H7’’), 4.01 (d, J = 9.2 Hz, 2H, H1ax, H2ax), 2.84 (d, J = 9.2 Hz, 2H, H1eq, H2eq), 2.24 (s, 6H) | 164.08 (C), 164.05 (C), 160.18(C), 155.86 (C), 155.74 (C), 154.89 (C), 146.41 (C), 146.36 (C), 145.07 (C), 134.05 (CH), 133.95 (CH), 133.49 (CH), 127.84 (CH), 127.79 (CH), 122.69 (CH), 122.64 (CH), 122.63 (CH), 122.20 (CH), 117.33 (C), 117.31 (C), 111.57 (CH), 111.51 (CH), 111.05 (CH), 55.61 (CH2), 55.47 (CH2), 53.07 (... | null | null | null | false | PMC:13224053 | CC-BY | cc by | commercial | europepmc | PMC13224053 |
1f7064e6d6318e78a6fa | [
3463,
3157,
2981,
2833,
1606,
1558,
1523,
1454,
1435,
1374,
1356,
1292,
1269,
1249,
1228,
1173,
1153,
1118,
1106,
1095,
1079,
1042,
975,
965,
954,
926,
899,
888,
865,
771,
732,
720
] | experimental | 9.27 (s, 1H, CH N), 8.40 (s, 1H, CH N), 7.01-6.97 (m, 2H, HAr), 6.89-6.85 (m, 2H, HAr), 6.73 (t, 1H, HAr, 7.8 Hz), 6.63 (t, 1H, HAr, 7.8 Hz), 3.76 (s, 3H, OCH3), 3.74 (s, 3H, OCH3) ppm | 153.2, 149.4, 149.2, 149.0, 143.1, 123.1, 122.8, 121.6, 121.0, 116.6, 115.9, 113.8, 113.7, 113.0, 112.9, 55.7, 55.5 ppm | null | null | null | false | PMC:13202441 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13202441 |
2b722bf18bc6ea3c015e | [
3447,
3222,
3069,
2971,
2933,
1601,
1557,
1511,
1450,
1435,
1380,
1363,
1251,
1228,
1194,
1174,
1097,
1079,
1035,
948,
896,
871,
769,
733,
702
] | experimental | 12.66 (s, 1H, NH), 9.57 (s, 1H, CH N), 8.55 (s, 1H, CH N), 7.36 (d, 1H, HAr, 7.4 Hz), 7.25-7.22 (m, 2H, HAr), 7.15-7.11 (m, 1H, HAr), 6.91 (t, 1H, HAr, 7.9 Hz), 6.83-6.80 (m, 1H, HAr), 5.83-5.75 (m, 2H, CH2 (Et)), 3.85 (s, 3H, OCH3), 3.78 (s, 3H, OCH3), 1.53 (t, 3H, CH3 (Et), 7.0 Hz) ppm | null | null | null | null | false | PMC:13202441 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13202441 |
aa3da415ac0a94e0715a | [
3368,
1598,
1560,
1506,
1471,
1441,
1379,
1358,
1290,
1250,
1228,
1148,
1110,
1078,
1037,
977,
924,
882,
771,
734,
639,
606
] | experimental | 9.25 (s, 1H, CH N), 8.40 (s, 1H, CH N), 7.00-6.96 (m, 2H, HAr), 6.88-6.85 (m, 2H, HAr), 6.72 (t, 1H, HAr, 7.8 Hz), 6.62 (t, 1H, HAr, 7.8 Hz), 3.76 (s, 3H, CH3), 3.75 (s, 3H, CH3) ppm | 175.3, 153.2, 153.1, 149.4, 149.2, 146.7, 144.7, 123.0, 122.7, 121.7, 121.2, 116.6, 115.8, 113.6, 112.8, 55.7, 55.5 ppm | null | null | null | false | PMC:13202441 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13202441 |
11f8cba61bbbb650cd0d | [
3366,
1599,
1559,
1511,
1467,
1443,
1427,
1380,
1357,
1282,
1247,
1228,
1170,
1157,
1120,
1093,
1034,
977,
942,
928,
887,
866,
768,
733,
721,
640,
614,
590,
523,
472,
442,
417
] | experimental | 9.24 (s, 1H, CH N), 8.40 (s, 1H, CH N), 7.00-6.97.00 (m, 2H, HAr), 6.88-6.85 (m, 2H, HAr), 6.72 (t, 1H, HAr, 7.8 Hz), 6.62 (t, 1H, HAr, 7.8 Hz), 3.76 (s, 3H, OCH3), 3.74 (s, 3H, OCH3) ppm | 153.1, 149.4, 149.2, 123.0, 122.8, 121.7, 121.1, 116.5, 115.9, 113.6, 112.8, 55.6, 55.4 ppm | null | null | null | false | PMC:13202441 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13202441 |
QWINJNLLKZZPPS-BUHFOSPRSA-N | [
3082,
1696,
1564,
1469,
1372,
1222,
1191,
769
] | experimental | 7.97-7.92 (m, 4H, Ar-H), 7.66-7.63 (m, 2H, Ar-H), 7.61-7.54 (m, 1H, Ar-H), 7.52-7.49 (m, 2H, Ar-H), 7.22-7.19 (m, 2H, Ar-H), 6.85 (s, 2H, Ar-H), 2.48 (s, 6H, 2 × CH3), 2.10 (s, 3H, CH3) | 190.0, 148.3, 144.0, 140.5, 138.0, 137.7, 136.4, 133.5, 132.8, 132.0, 131.1, 130.4, 129.3, 128.6, 128.2, 128.0, 127.2, 124.3, 124.1, 23.0 | Cc1cc(C)c(S(=O)(=O)Oc2ccccc2/C=C/C(=O)c2ccccc2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][N] | QWINJNLLKZZPPS-BUHFOSPRSA-N | true | PMC:13202438 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13202438 |
UNLKDYIDXKJIDN-XNTDXEJSSA-N | [
3067,
1654,
1570,
1442,
1376,
1266,
1195,
791
] | experimental | 7.98-7.91 (m, 2H, Ar-H), 7.67-7.56 (m, 4H, Ar-H), 7.57 (d, J = 15.8 Hz, 1H, H-β), 7.56-7.48 (m, 4H, Ar-H), 7.48-7.41 (m, 1H, Ar-H), 7.40-7.30 (m, 2H, Ar-H), 7.26 (d, J = 15.8 Hz, 1H, H-α) | 189.7 (C <svg xmlns="http://www.w3.org/2000/svg" version="1.0" width="13.200000pt" height="16.000000pt" viewBox="0 0 13.200000 16.000000" preserveAspectRatio="xMidYMid meet"><metadata> Created by potrace 1.16, written by Peter Selinger 2001-2019 </metadata><g transform="translate(1.000000,15.000000) scale(0.017500,-0.0... | O=C(/C=C/c1ccccc1OS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 | [O][=C][Branch2][Ring1][=C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | UNLKDYIDXKJIDN-XNTDXEJSSA-N | true | PMC:13202438 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13202438 |
CFTZWAXQADBWRK-LFIBNONCSA-N | [
3054,
1660,
1571,
1451,
1355,
1180,
1012,
792
] | experimental | 7.92 (br d, J = 8.6 Hz, 2H, Ar-H), 7.65 (d, J = 8.9 Hz, 2H, Ar-H), 7.62-7.57 (m, 2H, Ar-H), 7.56 (d, J = 15.8 Hz, 1H, H-β), 7.50 (br td, J = 7.6, 1.4 Hz, 2H, Ar-H), 7.44-7.40 (m, 1H, Ar-H), 7.38 (br d, J = 7.6 Hz, 1H, Ar-H), 7.31 (td, J = 7.5, 1.4 Hz, 1H, Ar-H), 7.21 (d, J = 15.8 Hz, 1H, H-α), 6.80 (d, J = 8.9 Hz, 2H, ... | 189.9, 164.4, 148.4, 137.8, 137.7, 133.1, 131.5, 130.9, 129.1, 128.8, 128.7, 128.6, 127.9, 127.5, 124.4, 124.0, 114.6 | COc1ccc(S(=O)(=O)Oc2ccccc2/C=C/C(=O)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] | CFTZWAXQADBWRK-LFIBNONCSA-N | true | PMC:13202438 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13202438 |
WLGXPWHEPMDQTO-XNTDXEJSSA-N | [
3065,
1652,
1576,
1474,
1389,
1279,
1152,
774
] | experimental | 7.97-7.90 (m, 2H, Ar-H), 7.71 (d, J = 8.7 Hz, 2H, Ar-H), 7.64 (dd, J = 7.8, 1.7 Hz, 1H, Ar-H), 7.64-7.57 (m, 1H, Ar-H), 7.58 (d, J = 15.8 Hz, 1H, H-β), 7.51 (t, J = 7.5 Hz, 2H, Ar-H), 7.45 (ddd, J = 8.7, 7.2, 1.7 Hz, 1H, Ar-H), 7.40-7.31 (m, 4H, Ar-H), 7.27 (d, J = 15.8 Hz, 1H, H-α) | 189.8 (C O), 148.1, 141.4, 137.7, 137.2, 133.3, 133.0, 131.5, 129.9, 129.7, 128.8, 128.7, 128.5, 128.0, 127.7 | O=C(/C=C/c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 | [O][=C][Branch2][Ring1][=C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | WLGXPWHEPMDQTO-XNTDXEJSSA-N | true | PMC:13202438 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13202438 |
LRWADLZICKREQG-BMRADRMJSA-N | [
3057,
1658,
1573,
1481,
1377,
1280,
1154,
785
] | experimental | 7.97-7.93 (m, 1H, Ar-H), 7.84 (d, J = 8.3 Hz, 2H, Ar-H), 7.76 (dd, J = 8.7, 1.9 Hz, 1H, Ar-H), 7.74-7.67 (m, 3H, Ar-H), 7.60 (d, J = 15.8 Hz, 1H, H-β), 7.57-7.52 (m, 2H, Ar-H), 7.52-7.46 (m, 2H, Ar-H), 7.46-7.38 (m, 4H, Ar-H), 7.35-7.28 (m, 1H, Ar-H), 7.06 (d, J = 15.8 Hz, 1H, H-α) | 189.5, 148.3, 137.5, 137.5, 135.4, 133.5, 132.8, 131.9, 131.8, 131.5, 130.6, 129.6, 129.6, 129.4, 129.0, 128.6, 128.5, 128.4, 128.2, 128.1, 127.9, 127.7, 127.5, 124.12, 124.07 | O=C(/C=C/c1ccccc1OS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1 | [O][=C][Branch2][Ring1][P][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | LRWADLZICKREQG-BMRADRMJSA-N | true | PMC:13202438 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13202438 |
HYVLYXUWIHJNGH-CCEZHUSRSA-N | [
3055,
1665,
1565,
1447,
1394,
1280,
1161,
765
] | experimental | 7.96-7.91 (m, 3H, Ar-H), 7.82 (d, J = 15.9 Hz, 1H, H-β), 7.68 (dd, J = 7.6, 1.9 Hz, 1H, Ar-H), 7.63-7.54 (m, 1H, Ar-H), 7.55-7.43 (m, 4H, Ar-H), 7.39 (ddd, J = 8.0, 7.4, 1.9 Hz, 1H, Ar-H), 7.34-7.30 (m, 2H, Ar-H), 7.33 (d, J = 15.9 Hz, 1H, H-α), 7.28 (dd, J = 7.4, 1.8 Hz, 1H, Ar-H) | 190.3, 148.1, 137.8, 137.8, 135.3, 133.8, 133.7, 133.5, 132.9, 132.5, 132.0, 131.3, 129.1, 128.7, 128.3, 128.2, 127.6, 127.1, 125.1 | O=C(/C=C/c1ccccc1OS(=O)(=O)c1ccccc1Cl)c1ccccc1 | [O][=C][Branch2][Ring1][N][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | HYVLYXUWIHJNGH-CCEZHUSRSA-N | true | PMC:13202438 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13202438 |
QBDKTAGAKFAXKV-CCEZHUSRSA-N | [
3092,
1736,
1607,
1444,
1384,
1253,
1143,
774
] | experimental | 7.96-7.92 (m, 4H, Ar-H), 7.69 (dd, J = 8.0, 4.0, Hz, 1H, Ar-H), 7.61-7.57 (m, 1H, Ar-H), 7.52-7.46 (m, 4H, Ar-H), 7.39 (dd, J = 8.0, 4.0, Hz, 1H, Ar-H), 7.36-7.26 (m, 4H, Ar-H) | 190.2, 148.1, 137.8, 137.7, 135.2, 133.7, 133.5, 132.8, 132.0, 131.30, 129.0, 128.6, 128.2, 127.6, 127.1, 125.1 | O=C(/C=C/c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 | [O][=C][Branch2][Ring1][S][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1] | QBDKTAGAKFAXKV-CCEZHUSRSA-N | true | PMC:13202438 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13202438 |
VDNPWXNKXMPCJT-ZHZULCJRSA-N | [
3090,
3066,
1796,
1773,
1653,
1582,
1552,
1327,
1293,
1161,
853,
764
] | experimental | 7.41 (s, 1H, H-18), 7.52-7.58 (m, 3H, H-21, H-22, H-23), 7.72 (d, 8.5, 2H, H-14, H-16), 8.01 (d, 8.8, 2H, H-13, H-17), 8.17 (d, 8.5, 2H, H-8, H-10), 8.28 (d, 8.5, 2H, H-7, H-11), 8.24-8.36 (m, 2H, H-20, H-24) | 128.3 (C-8, C-10, C-13, C-17), 129.1 (C-7, C-11, C-21, C-23), 129.9 (C-6 or C-22), 130.1 (C-14, C-16), 131.7 (C-22 or C-6), 132.5 (C-20, C-24), 132.6 (C-18), 132.9 (C-19), 133.1 (C-4),138.5 (C-15), 139.4 (C-12), 144.2 (C-9), 161.7 (C-2), 166.5 (C-5) | O=C1OC(c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)=N/C1=C\c1ccccc1 | [O][=C][O][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=N][/C][Ring2][Ring1][Branch1][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1] | VDNPWXNKXMPCJT-ZHZULCJRSA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 |
CAWSSMNLCWBULP-MOSHPQCFSA-N | [
3088,
3062,
3043,
1794,
1770,
1653,
1588,
1547,
1324,
1289,
1155,
853,
764
] | experimental | 7.46 (s, 1H, H-18), 7.60 (d, 8.8, 2H, H-21, H-23), 7.74 (d, 8.8, 2H, H-14, H-16), 8.03 (d, 8.8, 2H, H-13, H-17), 8.20 (d, 8.2, 2H, H-8, H-10), 8.31 (d, 8.2, 4H, H-7, H-11, H-20, H-24) | 128.3 (C-13, C-17), 129.6 (C-8, C-10), 129.8 (C-7, C-11, C-19), 130.3 (C-6), 130.5 (C-14, C-16), 130.5 (C-21, C-23), 134.4 (C-20, C-24), 135.2 (C-18), 135.8 (C-15), 137.9 (C-4, C-22), 141.8 (C-12), 144.3 (C-9), 162.1 (C-2), 168.9 (C-5) | O=C1OC(c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)=N/C1=C\c1ccc(Cl)cc1 | [O][=C][O][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=N][/C][Ring2][Ring1][Branch1][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CAWSSMNLCWBULP-MOSHPQCFSA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 |
PJVXSAADDDMOGP-MOSHPQCFSA-N | [
3090,
3078,
3046,
3002,
1797,
1773,
1657,
1596,
1579,
1329,
1296,
1163,
1091,
848,
763
] | experimental | 7.37 (t, 8.7, 2H, H-21, H-23), 7.46 (s, 1H, H-18), 7.73 (d, 8.5, 2H, H-14, H-16), 8.02 (d, 8.5, 2H, H-13, H-17), 8.18 (d, 8.2, 2H, H-8, H-10), 8.31 (d, 8.2, 2H, H-7, H-11), 8.37 (dd, 8.7, 5.8, 2H, H-20, H-24) | 116.2 (d, J3C-F = 21.9, C-21, C-23), 128.3 (C-13, C-17), 129.2 (C-8, C-10), 129.6 (C-6), 129.9 (C-19), 130.2 (C-7, C-11), 131.3 (C-18), 132.5 (C-4), 134.1 (C-14, C-16), 135.0 (d, J4C-F = 8.9, C-20, C-24), 139.0 (C-15), 139.4 (C-12), 144.23 (C-9), 161.5 (C-2), 163.3 (d, J1C-F = 285.7, C-22), 166.5 (C-5); C22H13ClFNO4S (... | O=C1OC(c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)=N/C1=C\c1ccc(F)cc1 | [O][=C][O][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=N][/C][Ring2][Ring1][Branch1][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | PJVXSAADDDMOGP-MOSHPQCFSA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 |
DSCUCIDMXCADHY-STZFKDTASA-N | [
3089,
3060,
2944,
2841,
1794,
1775,
1650,
1595,
1580,
1325,
1292,
1251,
1161,
1026,
847,
764
] | experimental | 3.88 (s, OCH3), 7.12 (d, 8.8, 2H, H-21, H-23), 7.41 (s, 1H, H-18), 7.77 (d, 8.4, 2H, H-14, H-16), 8.02 (d, 8.4, 2H, H-13, H-17), 8.17 (d, 8.3, 2H, H-8, H-10), 8.28 (bd, 8.8, 2H, H-7, H-11), 8.29 (d, 8.8 Hz, 2H, H-20, H-24) | 55.6 (OCH3), 114.7 (C-21, C-23), 125.9 (C-19), 128.3 (C-14, C-16), 128.9 (C-13, C-17), 129.5 (C-8, C-10), 130.0 (C-6, C-7, C-11), 130.2 (C-4), 133.0 (C-18), 134.8 (C-20, C-24), 139.0 (C-15), 139.3 (C-12), 143.8 (C-9), 160.3 (C-22), 162.2 (C-2), 166.6 (C-5) | COc1ccc(/C=C2\N=C(c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)OC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][/C][=C][\N][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][O][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=N] | DSCUCIDMXCADHY-STZFKDTASA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 |
JZXWUYXGYIOWLL-XHPQRKPJSA-N | [
3280,
3066,
3045,
1709,
1643,
1597,
1495,
1326,
1290,
1157,
822
] | experimental | 6.72 (d, 7.4, 2H, H-26, H-30), 6.83 (t, 7.4, 1H, H-28), 7.19 (t, 7.4, 2H, H-27, H-29), 7.33 (s, 1H, H-18), 7.44-7.54 (m, 3H, H-21, H-22, H-23), 7.69 (d, 8.5, 2H, H-14, H-16), 8.02 (d, 8.5, 2H, H-13, H-17), 8.12 (d, 8.5, 2H, H-8, H-10), 8.32 (d, 8.5, 2H, H-7, H-11), 8.34-8.38 (m, 2H, H-20, H-24), 8.98 (s, 1H, NH) | 112.5 (C-26, C-30), 120.4 (C-28), 127.7 (C-8, C-10), 128.9 (C-21, C-23), 129.3 (C-27, C-29),129.6 (C-18), 129.8 (C-13, C-17), 130.0 (C-7, C-11), 131.1 (C-14, C-16, C-22), 132.3 (C-6), 132.8 (C-20, C-24), 133.7 (C-5), 136.1 (C-19), 139.1 (C-15), 139.2 (C-12), 143.3 (C-9), 146.2 (C-25), 159.6 (C-3), 168.8 (C-5′) | O=C1NN(c2ccccc2)C(c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)=N/C1=C\c1ccccc1 | [O][=C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=N][/C][Ring2][Ring1][N][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1] | JZXWUYXGYIOWLL-XHPQRKPJSA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 |
IIDYEHHALJRKOS-ITYLOYPMSA-N | [
3285,
3088,
3070,
3033,
1721,
1637,
1585,
1495,
1327,
1287,
1158,
844,
759
] | experimental | 6.71 (d, 7.5, 2H, H-26, H-30), 6.83 (t, 7.0, 1H, H-28), 7.19 (t, 7.5, 2H, H-27, H-29), 7.35 (s, 1H, H-18), 7.58 (d, 8.8, 2H, H-21, H-23), 7.71 (t, 8.7, 2H, H-14, H-16), 8.00 (d, 8.7, 2H, H-13, H-17), 8.11 (d, 8.4, 2H, H-8, H-10), 8.32 (d, 8.4, 2H, H-7, H-11), 8.37 (d, 8.8, 2H, H-20, H-24), 9.00 (s, 1H, NH) | 112.5 (C-26, C-30), 120.4 (C-28), 127.7 (C-8, C-10), 128.2 (C-18), 129.0 (C-13, C-17), 129.3 (C-27, C-29), 129.6 (C-7, C-11), 129.9 (C-21, C-23), 130.0 (C-14, C-16), 132.2 (C-6), 132.8 (C-19), 134.3 (C-20, C-24), 135.7 (C-5), 136.4 (C-22), 139.1 (C-15), 139.2 (C-12), 143.3 (C-9), 146.2 (C-25), 160.0 (C-3), 168.7 (C-5′) | O=C1NN(c2ccccc2)C(c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)=N/C1=C\c1ccc(Cl)cc1 | [O][=C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=N][/C][Ring2][Ring1][N][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch... | IIDYEHHALJRKOS-ITYLOYPMSA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 |
NBFITBXVGCQHQR-ITYLOYPMSA-N | [
3280,
3093,
3076,
3043,
1720,
1637,
1593,
1493,
1327,
1282,
1157,
1089,
845,
765
] | experimental | 6.72 (d, 8.1, 2H, H-26, H-30), 6.82 (t, 7.5, 1H, H-28), 7.19 (t, 7.5, 2H, H-27, H-29), 7.37 (s, 1H, H-18), 7.37 (t, 8.7, 2H, H-21, H-23), 7.69 (d, 8.6, 2H, H-14, H-16), 8.00 (d, 8.6, 2H, H-13, H-17), 8.12 (d, 8.5, 2H, H-8, H-10), 8.31 (d, 8.5, 2H, H-7, H-11), 8.45 (dd, 8.7, 5.9, 2H, H-20, H-24), 9.00 (s, 1H, NH) | 112.5 (C-26, C-30), 116.2 (d, J3C-F = 21.8, C-21, C-23), 120.4 (C-28), 127.7 (C-8, C-10), 128.5 (C-18), 129.3 (C-27, C-29), 129.6 (C-13, C-17), 129.8 (C-7, C-11), 130.0 (C-14, C-16), 130.5 (C-6), 132.3 (C-19), 135.4 (d, J4C-F = 8.3, C-20, C-24), 135.7 (C-5), 139.1 (C-15), 139.2 (C-12), 143.3 (C-9), 146.2 (C-25), 159.6 ... | O=C1NN(c2ccccc2)C(c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)=N/C1=C\c1ccc(F)cc1 | [O][=C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=N][/C][Ring2][Ring1][N][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1... | NBFITBXVGCQHQR-ITYLOYPMSA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 |
KFKFGFHTFDMEQQ-DIBXZPPDSA-N | [
3287,
3092,
3076,
3029,
3010,
2934,
2837,
1719,
1632,
1590,
1564,
1327,
1284,
1254,
1160,
1021,
763
] | experimental | 3.86 (s, 3H, OCH3), 6.68 (d, 7.5, 2H, H-26, H-30), 6.83 (t, 7.5, 1H, H-28), 7.10 (d, 8.8, 2H, H-21, H-23), 7.19 (t, 7.5, 2H, H-27, H-29), 7.32 (s, 1H, H-18), 7.78 (d, 8.6, 2H, H-14, H-16), 8.00 (d, 8.6, 2H, H-13, H-17), 8.13 (d, 8.8, 2H, H-8, H-10), 8.31 (d, 8.8, 2H, H-20, H-24), 8.32 (d, 8.8, 2H, H-7, H-11), 8.98 (s, ... | 55.5 (OCH3), 112.4 (C-26, C-30), 114.6 (C-21, C-23), 120.2 (C-28), 126.5 (C-19), 127.7 (C-8, C-10), 128.6 (C-18), 129.3 (C-27, C-29), 129.5 (C-13, C-17), 129.6 (C-7, C-11), 130.0 (C-14, C-16), 132.5 (C-6), 134.0 (C-5), 135.0 (C-20, C-24), 139.1 (C-15, C-12), 142.9 (C-9), 146.3 (C-25), 157.9 (C-22), 161.7 (C-3), 168.6 (... | COc1ccc(/C=C2\N=C(c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)N(c3ccccc3)NC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][=Branch1][/C][=C][\N][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][N][=O][C][... | KFKFGFHTFDMEQQ-DIBXZPPDSA-N | true | PMC:13210031 | CC-BY | cc by | commercial | europepmc | PMC13210031 |
75c4ba9526874024d0ef | [
2938,
2841,
1645,
1608,
1509,
1451,
1326,
1246,
1174,
1153,
1033,
841,
741
] | experimental | 8.72 (s, 1H), 7.54 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.31 (d, J = 8.0 Hz, 1H), 7.17 (m, 4H), 6.99 (s, 1H), 6.97 (s, 1H), 6.96 (s, 1H), 6.79 (d, J = 8.7 Hz, 2H), 4.32 (dd, J = 11.9, 4.1 Hz, 1H), 4.07 (d, J = 17,5 Hz, 1H), 4.00 (t, J = 7 Hz, 2H), 3.91 (d, J = 17.5 Hz, 1H) 3.74 (s, 3H), 3.53 (dd, J = 15.4, 4.2 Hz, 1H), 3... | 165.8, 161.4, 159.9, 137.0, 136.4, 130.4, 130.1, 129.2, 126.2, 122.6, 120.0, 118.8, 118.3, 114.2, 111.3, 108.5, 55.4, 52.5, 51.7, 49.6, 44.6, 43.6, 28.1, 27.7 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 |
9c84fe1150eecdaade9b | [
2937,
2841,
1647,
1610,
1509,
1452,
1329,
1244,
1174,
1153,
1032,
842,
738
] | experimental | 8.59 (s, 1H), 7.59 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.31 (d, J = 8.0 Hz, 1H), 7.17 (m, 4H), 7.02 (s, 1H), 6.97 (s, 1H), 6.96 (s, 1H), 6.80 (d, J = 8.7 Hz, 2H), 4.33 (dd, J = 11.9, 4.1 Hz, 1H), 4.07 (d, J = 17.0 Hz, 1H), 3.98 (t, J = 7 Hz, 2H), 3.90 (d, J = 17.6 Hz, 1H) 3.75 (s, 3H), 3.53 (dd, J = 15.4, 4.3 Hz, 1H), 3... | 165.8, 161.4, 160.0, 137.0, 136.4, 130.12, 130.1, 128.6, 126.2, 122.6, 120.0, 118.9, 118.3, 114.2, 111.3, 108.5, 55.2, 52.5, 51.7, 49.6, 44.6, 43.6, 28.1, 27.7 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 |
fc74d46757a402d544e6 | [
2972,
2842,
1738,
1647,
1610,
1509,
1455,
1328,
1246,
1216,
1155,
1027,
839,
741
] | experimental | 11.08 (s, 1H), 9.09 (s, 1H), 7.79 (s, 1H), 7.67 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.32 (d, J = 8.1 Hz, 1H), 7.13 (m, 3H), 7.04 (m, 1H), 6.94 (d, J = 8.7 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.4 Hz, 1H), 4.16 (t, J = 7.1 Hz, 2H), 4.08 (d, J = 17.5 Hz, 1H), 3.85 (s, 3H), 3.74 (s, 3H), 3.53 (m, 1H), 3.26 (m, 2H), 3.07 (m... | 165.6, 162.7, 159.7, 137.2, 136.7, 131.5, 131.1, 130.0, 126.4, 124.0, 122.7, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 49.3, 47.0, 42.4, 36.2, 27.3, 27.0 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 |
60c0dce9442546a107ee | [
2972,
2842,
1738,
1647,
1610,
1509,
1455,
1328,
1246,
1216,
1155,
1027,
839,
741
] | experimental | 11.08 (s, 1H), 9.17 (s, 1H), 7.82 (s, 1H), 7.78 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.32 (d, J = 8.1 Hz, 1H), 7.13 (m, 3H), 7.04 (m, 1H), 6.94 (d, J = 8.7 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.4 Hz, 1H), 4.17 (m, 4H), 4.08 (m, 2H), 3.74 (s, 3H), 3.53 (m, 1H), 3.28 (m, 2H), 3.07 (m, 1H), 2.11 (m, 2H), 1.43 (t, J = 7.3 H... | 165.6, 162.7, 159.7, 136.7, 136.4, 131.5, 131.1, 130.0, 126.4, 122.9, 122.5, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 49.2, 47.0, 44.7, 42.4, 27.3, 26.9, 15.5 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 |
b3eaab6cdbcb13cc5b05 | [
2968,
2844,
1739,
1645,
1609,
1509,
1455,
1328,
1245,
1156,
1028,
837,
742
] | experimental | 11.08 (s, 1H), 9.16 (s, 1H), 7.83 (s, 2H), 7.78 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.32 (d, J = 8.0 Hz, 1H), 7.13 (m, 3H), 7.04 (m, 1H), 6.94 (d, J = 8.6 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.5 Hz, 1H), 4.12 (m, 6H), 3.74 (s, 3H), 3.52 (m, 1H), 3.26 (m, 2H), 3.08 (m, 1H), 2.11 (m, 2H), 1.81 (m, 2H), 0.87 (t, J = 7.3 H... | 165.6, 162.7, 159.7, 136.7, 136.67, 131.5, 131.1, 130.0, 126.4, 122.9, 122.8, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 50.8, 49.2, 47.1, 42.3, 27.3, 26.9, 23.3, 10.9 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 |
9530df0cf7d25fef7dc7 | [
2979,
2838,
1738,
1651,
1509,
1453,
1328,
1247,
1156,
1028,
837,
746
] | experimental | 11.08 (s, 1H), 9.17 (s, 1H), 7.83 (s, 1H), 7.77 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.33 (d, J = 8.0 Hz, 1H), 7.14 (m, 3H), 7.04 (s, 1H), 6.94 (d, J = 8.8 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.4 Hz, 1H), 4.17 (m, 4H), 4.08 (m, 2H), 3.74 (s, 3H), 3.52 (m, 1H), 3.28 (m, 2H), 3.06 (m, 1H), 2.11 (m, 2H), 1.77 (m, 2H), 1.27... | 165.6, 162.7, 159.7, 136.7, 136.65, 131.5, 131.1, 130.0, 126.4, 122.9, 122.8, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 49.2, 49.1, 47.1, 42.4, 31.8, 27.3, 26.9, 19.3, 13.8 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 |
86b7bb2a0aee9dd0a050 | [
2976,
2840,
1738,
1645,
1509,
1455,
1328,
1245,
1155,
1028,
838,
746
] | experimental | 11.08 (s, 1H), 9.09 (s, 1H), 7.80 (s, 1H), 7.68 (s, 1H), 7.52 (d, J = 7.9 Hz, 1H), 7.32 (d, J = 8.1 Hz, 1H), 7.14 (m, 3H), 7.04 (m, 1H), 6.94 (d, J = 8.7 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.4 Hz, 1H), 4.16 (t, J = 7.1 Hz, 2H), 4.08 (d, J = 17.5 Hz, 1H), 3.85 (s, 3H), 3.74 (s, 3H), 3.54 (m, 1H), 3.26 (m, 2H), 3.07 (m... | 165.6, 162.7, 159.7, 137.2, 136.7, 131.5, 131.1, 130.0, 126.4, 124.0, 122.7, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 49.3, 47.0, 42.4, 36.2, 27.3, 27.0 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 |
fbbac6dd7a4dce333f2c | [
2969,
2841,
1738,
1645,
1608,
1509,
1454,
1327,
1245,
1217,
1155,
1031,
840,
743
] | experimental | 11.08 (s, 1H), 9.16 (s, 1H), 7.82 (s, 1H), 7.78 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.32 (d, J = 8.1 Hz, 1H), 7.14 (m, 3H), 7.05 (m, 1H), 6.95 (d, J = 8.7 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.4 Hz, 1H), 4.17 (m, 4H), 4.08 (m, 2H), 3.74 (s, 3H), 3.53 (m, 1H), 3.26 (m, 2H), 3.07 (m, 1H), 2.11 (m, 2H), 1.43 (t, J = 7.3 H... | 165.6, 162.7, 159.7, 136.7, 136.4, 131.5, 131.1, 130.0, 126.4, 122.9, 122.5, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 49.2, 47.1, 44.7, 42.4, 27.3, 26.9, 15.5 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 |
051a0c87c9bb21ffa4bf | [
2972,
2842,
1738,
1645,
1608,
1509,
1455,
1328,
1246,
1156,
1027,
836,
745
] | experimental | 11.08 (s, 1H), 9.16 (s, 1H), 7.83 (s, 2H), 7.77 (s, 1H), 7.51 (d, J = 7.8 Hz, 1H), 7.32 (d, J = 8.0 Hz, 1H), 7.14 (m, 3H), 7.04 (m, 1H), 6.94 (d, J = 8.6 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.5 Hz, 1H), 4.12 (m, 6H), 3.74 (s, 3H), 3.53 (m, 1H), 3.28 (m, 2H), 3.07 (m, 1H), 2.11 (m, 2H), 1.81 (m, 2H), 0.87 (t, J = 7.3 H... | 165.6, 162.7, 159.7, 136.7, 136.67, 131.5, 131.1, 130.0, 126.4, 122.9, 122.8, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 50.8, 49.2, 47.1, 42.3, 27.3, 26.9, 23.3, 10.9 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 |
833597e9bb62933df022 | [
2977,
2839,
1740,
1649,
1508,
1457,
1329,
1247,
1155,
1027,
837,
745
] | experimental | 11.08 (s, 1H), 9.17 (s, 1H), 7.83 (s, 1H), 7.77 (s, 1H), 7.52 (d, J = 7.8 Hz, 1H), 7.33 (d, J = 8.0 Hz, 1H), 7.13 (m, 3H), 7.04 (s, 1H), 6.94 (d, J = 8.8 Hz, 2H), 6.90 (s, 1H), 4.35 (d, J = 17.4 Hz, 1H), 4.18 (m, 4H), 4.07 (m, 2H), 3.74 (s, 3H), 3.54 (m, 1H), 3.28 (m, 2H), 3.07 (m, 1H), 2.11 (m, 2H), 1.77 (m, 2H), 1.27... | 165.6, 162.7, 159.7, 136.7, 136.64, 131.5, 131.1, 130.0, 126.4, 122.9, 122.8, 122.1, 119.4, 118.5, 114.6, 111.8, 107.7, 55.7, 52.5, 51.1, 49.2, 49.1, 47.1, 42.4, 31.8, 27.3, 26.9, 19.3, 13.8 ppm | null | null | null | false | PMC:13209494 | CC-BY | cc by | commercial | europepmc | PMC13209494 |
GRIAOTYTOVYGTM-VMPITWQZSA-N | [
3300,
1759,
1730,
1654
] | experimental | 8.18 (t, J = 5.7 Hz, 1H), 8.07 (d, J = 9.6 Hz, 1H), 7.90 (d, J = 2.1 Hz, 1H), 7.81 (dd, J = 8.7, 2.1 Hz, 1H), 7.46 (d, J = 13.3 Hz, 1H), 7.44 (d, J = 6.1 Hz, 1H), 6.62 (d, J = 15.8 Hz, 1H), 6.54 (d, J = 9.6 Hz, 1H), 3.59 (s, 3H), 3.20 (dd, J = 12.7, 6.8 Hz, 2H), 2.36 (t, J = 7.4 Hz, 2H), 1.72 (quint, J = 7.2 Hz, 2H) | 173.1, 164.7, 159.7, 153.9, 144.0, 137.0, 131.4, 130.6, 127.6, 122.8, 119.0, 117.0, 116.8, 51.3, 38.0, 30.7, 24.5 | COC(=O)CCCNC(=O)/C=C/c1ccc2oc(=O)ccc2c1 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O] | GRIAOTYTOVYGTM-VMPITWQZSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 |
XTGGOXHFTQWUJB-PXYYCUNGSA-N | [
3378,
1734,
1718,
1670,
1623
] | experimental | 8.58 (d, J = 7.5 Hz, 1H), 8.07 (d, J = 9.6 Hz, 1H), 7.92 (d, J = 1.7 Hz, 1H), 7.83 (dd, J = 8.6, 1.9 Hz, 1H), 7.50 (d, J = 15.8 Hz, 1H), 7.45 (d, J = 8.6 Hz, 1H), 6.71 (d, J = 15.8 Hz, 1H), 6.54 (d, J = 9.6 Hz, 1H), 4.42 (td, J = 8.3, 5.7 Hz, 1H), 3.65 (s, 3H), 3.59 (s, 3H), 2.44-2.41 (m, 2H), 2.09-2.02 (m, 1H), 1.94-1... | 172.5, 172.1, 165.0, 159.7, 154.1, 144.0, 138.1, 131.2, 130.7, 127.9, 121.9, 119.1, 117.1, 116.8, 68.0, 51.4, 29.7, 26.2 | COC(=O)CC[C@H](NC(=O)/C=C/c1ccc2oc(=O)ccc2c1)C(=O)OC | [C][O][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][O][C] | XTGGOXHFTQWUJB-PXYYCUNGSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 |
HWXOPMYKJJTEGI-UHFFFAOYSA-N | [
3382,
1748,
1713,
1678
] | experimental | 7.66 (d, J = 9.5 Hz, 1H), 7.31 (d, J = 9.1 Hz, 1H), 7.18 (dd, J = 9.1, 3.0 Hz, 1H), 7.05 (s, 1H), 6.99 (d, J = 2.9 Hz, 1H), 6.46 (d, J = 9.6 Hz, 1H), 4.58 (s, 2H), 4.24 (q, J = 7.1 Hz, 2H), 4.13 (d, J = 5.4 Hz, 2H), 1.30 (t, J = 7.2 Hz, 3H) | 169.6, 168.0, 160.1, 154.0, 148.3, 144.0, 120.0, 119.1, 117.4, 116.8, 112.1, 95.7, 67.3, 60.5, 14.1 | CCOC(=O)CNC(=O)COc1ccc2oc(=O)ccc2c1 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O] | HWXOPMYKJJTEGI-UHFFFAOYSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 |
SCHKNKQGHJPQEK-UHFFFAOYSA-N | [
3375,
1742,
1717,
1668
] | experimental | 7.66 (d, J = 9.6 Hz, 1H), 7.31 (d, J = 9.1 Hz, 1H), 7.17 (dd, J = 9.1, 2.9 Hz, 1H), 6.95 (d, J = 2.8 Hz, 1H), 6.81 (s, 1H), 6.46 (d, J = 9.6 Hz, 1H), 4.51 (s, 2H), 3.67 (s, 3H), 3.41 (q, J = 6.6 Hz, 2H), 2.38 (t, J = 7.1 Hz, 2H), 1.90 (quint, J = 7.0 Hz, 2H) | 173.8, 167.8, 160.9, 153.8, 149.4, 143.0, 120.0, 119.5, 118.4, 117.7, 111.3, 68.0, 51.9, 38.7, 31.6, 24.6 | COC(=O)CCCNC(=O)COc1ccc2oc(=O)ccc2c1 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O] | SCHKNKQGHJPQEK-UHFFFAOYSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 |
LEEGCKJENZGUSM-ZDUSSCGKSA-N | [
3349,
1751,
1702,
1674
] | experimental | 7.65 (d, J = 9.6 Hz, 1H), 7.31 (d, J = 8.1 Hz, 1H), 7.28 (d, J = 9.1 Hz, 1H), 7.18 (dd, J = 9.0, 2.8 Hz, 1H), 6.98 (d, J = 2.8 Hz, 1H), 6.43 (d, J = 9.5 Hz, 1H), 4.68 (td, J = 7.9, 5.1 Hz, 1H), 4.53 (d, J = 2.1 Hz, 2H), 3.75 (s, 3H), 3.63 (s, 3H), 2.45-2.35 (m, 2H), 2.32-2.21 (m, 1H), 2.10-2.00 (m, 1H) | 173.3, 171.8, 167.8, 160.7, 153.7, 149.4, 143.00, 120.0, 119.5, 118.4, 117.6, 111.6, 68.0, 52.8, 52.0, 51.5, 30.1, 27.1 | COC(=O)CC[C@H](NC(=O)COc1ccc2oc(=O)ccc2c1)C(=O)OC | [C][O][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][O][C] | LEEGCKJENZGUSM-ZDUSSCGKSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 |
YKMFIZBSSXOYQB-UHFFFAOYSA-N | [
3391,
1748,
1717,
1673
] | experimental | 7.63 (d, J = 9.5 Hz, 1H), 7.41 (d, J = 8.6 Hz, 1H), 7.13 (s, 1H), 6.88 (dd, J = 8.6, 2.4 Hz, 1H), 6.83 (d, J = 2.3 Hz, 1H), 6.26 (d, J = 9.5 Hz, 1H), 4.57 (s, 2H), 4.21 (d, J = 7.1 Hz, 2H), 4.11 (d, J = 5.5 Hz, 2H), 1.26 (t, J = 7.1 Hz, 3H) | 169.4, 167.4, 160.8, 160.1, 155.7, 143.2, 129.3, 114.2, 113.8, 112.3, 102.5, 67.5, 61.8, 41.0, 14.2 | CCOC(=O)CNC(=O)COc1ccc2ccc(=O)oc2c1 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] | YKMFIZBSSXOYQB-UHFFFAOYSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 |
GXAVTISPOKGMJD-UHFFFAOYSA-N | [
3386,
1732,
1708,
1669
] | experimental | 7.65 (d, J = 9.5 Hz, 1H), 7.44 (d, J = 8.4 Hz, 1H), 6.91 (d, J = 2.3 Hz, 1H), 6.88 (s, 1H), 6.84 (s, 1H), 6.30 (d, J = 9.5 Hz, 1H), 4.54 (s, 2H), 3.68 (s, 3H), 3.42 (dd, J = 12.9, 6.6 Hz, 2H), 2.39 (t, J = 7.0 Hz, 2H), 1.91 (quint, J = 6.9 Hz, 2H) | 173.7, 167.2, 160.8, 160.1, 155.5, 143.2, 129.2, 113.9, 113.5, 112.1, 102.4, 67.4, 51.7, 38.6, 31.4, 24.4 | COC(=O)CCCNC(=O)COc1ccc2ccc(=O)oc2c1 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] | GXAVTISPOKGMJD-UHFFFAOYSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 |
WENAAWLQKCBRSL-ZDUSSCGKSA-N | [
3321,
1745,
1711,
1689,
1675
] | experimental | 7.61 (d, J = 9.5 Hz, 1H), 7.39 (d, J = 8.4 Hz, 2H), 6.88 (dd, J = 8.6, 1.7 Hz, 1H), 6.83 (s, 1H), 6.23 (d, J = 9.5 Hz, 1H), 4.64 (dd, J = 12.9, 7.8 Hz, 1H), 4.53 (s, 2H), 3.71 (s, 3H), 3.61 (s, 3H), 2.42-2.32 (m, 2H), 2.27-2.20 (m, 1H), 2.08-1.99 (m, 1H) | 173.3, 171.7, 167.3, 160.8, 160.1, 155.6, 143.2, 129.2, 114.0, 113.7, 112.4, 102.4, 67.3, 52.7, 51.9, 51.5, 30.0, 26.8 | COC(=O)CC[C@H](NC(=O)COc1ccc2ccc(=O)oc2c1)C(=O)OC | [C][O][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][O][C] | WENAAWLQKCBRSL-ZDUSSCGKSA-N | true | PMC:13207833 | CC-BY | cc by | commercial | europepmc | PMC13207833 |
51b448b92fe148927e03 | [
3310,
2960,
2775,
1710,
1676,
1348
] | experimental | 6.15 (s, 1H, NH), 5.1 (m, 1H, CH̲-(CH3)2), 3.95 (s, 2H, CH̲-NH), 2.01 (s, 3H, acetyl), 0.92 (d, J = 6.32 Hz, 6H, C(CH3)3) | 170.26 (C O ester), 169.59 (C O amide), 69.35 (C-O), 41.64 (CH2-NH), 22.90 (CH3, acetyl), 21.70 (CH3)2 | null | null | null | false | PMC:13191753 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13191753 |
7f3ad5af1019bdd3d77c | [
3165,
2956,
2854,
1732,
1673
] | experimental | 8.21 (1H, NH), 5.05 (m, 1H, COCH̲), 4.2 (t, J = 7Hz, NH-CH̲), 2.6 (t, J = 7.1 Hz, CH-CH̲2), 2.03 (s, 3H, acetyl CH3), 1.26 (d, 6H, J = 6.5 Hz, (CH3)2), 0.95 (d, 6H, J = 6.3Hz, CO-CH(CH̲3)2 | 171.32 (C O ester), 168.20 (C O acetyl), 69.29 (CH3)2C), 68.13 (CHNH), 41.83 (CH2), 29.66, ((CH3)2), 24.39 (CH), 22.95 (CH3 acetyl), 21.64 (CH3)2 ppm | null | null | null | false | PMC:13191753 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13191753 |
2ef8ec9f0ce5f2d8fae5 | [
1730,
1676,
3300,
3100,
2860,
1585,
1465
] | experimental | 7.3-7.6 (m, 5H, aromatic), 7.33 (s 1H, NH), 4.3 (t, 1H, J = 7.2, CH̲NH), 3.3 (dd, 1H, 13.1, CH̲2), 3.45 (dd, 1H, J = 13.2, CH2), 1.98 (s, 3H, acetyl), (sept, 6H, CH̲(CH3)2, 1.32 (d, 6H, CH(CH̲3)2 | 178.36 (C O ester), 170.85 (C O amid), 135.45-128.22 (C6H5), 77.26 (C(CH3)3), 64.28 (CHNH), 34.77 (CH2), 22.96 ((CH3)3), 21.65 (CH3, acetyl) ppm | null | null | null | false | PMC:13191753 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13191753 |
4e0aabe27ec19cfb4a66 | [
3346,
2965,
2870,
1735,
1677,
1348
] | experimental | 7.68 (s, 1H, NH), 5.02 (t, J = 6.1 Hz, 1H, CH̲NH), 4.2 (m, OCH̲(CH3)3), 2.48 (m, 1H, CH2), 2.15 (m, 2H, CH̲2S), 2.07 (s, 3H, SCH̲3), 2.06 (s, 3H, CH̲3 acetyl), 1.23 (d, 11.9 Hz, 6H, C(CH3)3) | 172.2 (C O ester), 167.73 (C O amide), 68.11 (C(CH3)3), 52.01 (CHNH), 38.68 (CH2S), 30.31 (CH2CH), 28.88.0 (CH3 of acetyl), 22.94 ((CH3)3), 14.01 (SCH3) ppm | null | null | null | false | PMC:13191753 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13191753 |
LAQNPXIMWPYZGM-UHFFFAOYSA-N | [
3424,
3208,
3140,
2967,
1748,
1629,
1508,
1387,
1223,
1123,
1081,
927,
789
] | experimental | 8.793 (d, J = 2.4 Hz, 1H, NH), 7.985 (d, J = 9.2 Hz, 1H, Ar-H), 7.836 (d, J = 8.0 Hz, 1H, Ar-H), 7.536-7.444 (m, 4H, Ar-H), 6.763 (d, J = 8.8 Hz, 2H, Ar-H), 6.303 (d, J = 8.8 Hz, 2H, Ar-H), 6.270 (d, J = 2.4 Hz, 1H, CH), 3.810 (s, 3H, OCH3) | null | COc1ccc(C2NC(=O)Oc3ccc4ccccc4c32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | LAQNPXIMWPYZGM-UHFFFAOYSA-N | true | PMC:13187904 | CC-BY | cc by | commercial | europepmc | PMC13187904 |
FEIPGAPQQDWPTM-UHFFFAOYSA-N | [
3224,
3147,
2953,
2839,
1735,
1606,
1510,
1388,
1250,
1174,
1027,
923,
825,
747
] | experimental | 8.910 (d, J = 1.6 Hz, 1H, NH), 8.028 (d, J = 9.2 Hz, 1H, Ar-H), 7.968 (d, J = 8.0 Hz, 1H, Ar-H), 7.704 (d, J = 2.0 Hz, 1H, Ar-H), 7.536-7.451 (m, 3H, Ar-H), 7.397-7.360 (m, 2H, Ar-H), 7.233 (d, J = 8.4 Hz, 1H, Ar-H), 6.517 (d, J = 2.4 Hz, 1H, CH) | null | O=C1NC(c2ccc(Cl)cc2Cl)c2c(ccc3ccccc23)O1 | [O][=C][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring2][Ring1][=Branch1] | FEIPGAPQQDWPTM-UHFFFAOYSA-N | true | PMC:13187904 | CC-BY | cc by | commercial | europepmc | PMC13187904 |
YPLPAQNAPZINLA-UHFFFAOYSA-N | [
3429,
3244,
3141,
1736,
1629,
1514,
1389,
1226,
1180,
1027,
988,
830,
744
] | experimental | 8.750 (d, J = 2.8 Hz, 1H, NH), 7.885 (d, J = 8.8 Hz, 1H, Ar-H), 7.601 (d, J = 8.0 Hz, 1H, Ar-H), 7.389-7.301 (m, 3H, Ar-H), 7.240-7.140 (m, 3H, Ar-H), 6.951 (d, J = 8.8 Hz, 1H, Ar-H), 6.282 (d, J = 3.2 Hz, 1H, CH) | null | O=C1NC(c2ccccc2Cl)c2c(ccc3ccccc23)O1 | [O][=C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | YPLPAQNAPZINLA-UHFFFAOYSA-N | true | PMC:13187904 | CC-BY | cc by | commercial | europepmc | PMC13187904 |
FKNRPQTZSOXZHG-UHFFFAOYSA-N | [
3416,
3235,
3135,
2950,
1722,
1393,
1225,
1120,
823,
748
] | experimental | 8.702 (d, J = 2.8 Hz, 1H, NH), 7.973-7.927 (m, 2H, Ar-H), 7.797 (d, J = 8.0 Hz, 1H, Ar-H), 7.493-7.419 (m, 2H, Ar-H), 7.359 (d, J = 9.2 Hz, 1H, Ar-H), 7.093 (d, J = 8.8 Hz, 2H, Ar-H), 6.633 (d, J = 8.8 Hz, 2H, Ar-H), 6.042 (d, J = 2.8 Hz, 1H, CH), 2.820 (s, 6H, CH3) | null | CN(C)c1ccc(C2NC(=O)Oc3ccc4ccccc4c32)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | FKNRPQTZSOXZHG-UHFFFAOYSA-N | true | PMC:13187904 | CC-BY | cc by | commercial | europepmc | PMC13187904 |
ITNVIMVXNALUDU-UHFFFAOYSA-N | [
3220,
3150,
2952,
2800,
1734,
1609,
1518,
1387,
1219,
1173,
916,
817,
740
] | experimental | 8.786 (d, J = 2.4 Hz, 1H, NH), 7.987 (d, J = 8.8 Hz, 1H, Ar-H), 7.949 (d, J = 7.6 Hz, 1H, Ar-H), 7.821 (d, J = 8.0 Hz, 1H, Ar-H), 7.510-7.431 (m, 2H, Ar-H), 7.377 (d, J = 8.8 Hz, 1H, Ar-H), 7.07 (d, J = 1.6 Hz, 1H, Ar-H), 6.838 (d, J = 8.4 Hz, 1H, Ar-H), 6.615 (dd, J1 = 8.4 Hz, J2 = 2.0 Hz, 1H, Ar-H), 6.135 (d, J = 3.2... | null | COc1ccc(C2NC(=O)Oc3ccc4ccccc4c32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C] | ITNVIMVXNALUDU-UHFFFAOYSA-N | true | PMC:13187904 | CC-BY | cc by | commercial | europepmc | PMC13187904 |
HBQAGZFXWGAWRH-UHFFFAOYSA-N | [
3429,
3226,
3148,
2948,
1734,
1515,
1393,
1227,
1135,
1025,
926,
812,
742
] | experimental | 8.859 (d, J = 1.6 Hz, 1H, NH), 7.996 (d, J = 9.2 Hz, 1H, Ar-H), 7.840 (d, J = 8.0 Hz, 1H, Ar-H), 7.520-7.437 (m, 2H, Ar-H), 6.958 (s, 1H, Ar-H), 6.843 (d, J = 8.0 Hz, 1H, Ar-H), 6.786 (d, J = 7.6 Hz, 1H, Ar-H), 6.172 (d, J = 2.4 Hz, 1H, CH), 3.712 (s, 3H, OCH3) | null | COc1cccc(C2NC(=O)Oc3ccc4ccccc4c32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][#C][=C][Ring2][Ring1][Branch1] | HBQAGZFXWGAWRH-UHFFFAOYSA-N | true | PMC:13187904 | CC-BY | cc by | commercial | europepmc | PMC13187904 |
HVPSXCQVXGFNNC-UHFFFAOYSA-N | [
3236,
1668,
1616,
1516
] | experimental | 0.90 (s, 3H, CH3), 1.00 (s, 3H, CH3), 1.98-2.19 (m, 4H, 2CH2), 2.36-2.47 (m, 2H, CH2), 3.12-3.18 (m, 2H, CH2), 3.67-3.91 (m, 2H, CH2), 4.88 (s, 1H, H7), 7.06 (t, J = 6.7 Hz, 1H, Ar-H), 7.18 (d, J = 6.5 Hz, 4H, Ar-H), 9.88 (s, 1H, NH) ppm | 22.4, 27.2, 27.4, 29.3, 32.6, 34.9, 41.6, 50.7, 97.8, 110.0, 126.3, 128.1, 128.2, 147.0, 150.9, 151.4, 158.5, 160.6, 194.3 ppm | CC1(C)CC(=O)C2=C(C1)Nc1nc3n(c(=O)c1C2c1ccccc1)CCCS3 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][Branch2][N][C][N][=C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][S][Ring1][S] | HVPSXCQVXGFNNC-UHFFFAOYSA-N | true | PMC:13185800 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13185800 |
MOFGBOGZSSBAPA-UHFFFAOYSA-N | [
3236,
1657,
1603,
1509
] | experimental | 0.89 (s, 3H, CH3), 0.99 (s, 3H, CH3), 1.97-2.14 (m, 4H, 2CH2), 2.41 (br.s, 2H, CH2), 3.14 (t, J = 6.0 Hz, 2H, CH2), 3.73-3.92 (m, 2H, CH2), 4.86 (s, 1H, H7), 7.17-7.24 (m, 4H, Ar-H), 9.85 (s, 1H, NH) ppm | 22.4, 27.3, 27.4, 29.3, 32.6, 34.7, 41.6, 50.6, 97.4, 109.7, 128.2, 130.0, 130.8, 146.0, 150.9, 151.6, 158.9, 160.5, 194.4 ppm | CC1(C)CC(=O)C2=C(C1)Nc1nc3n(c(=O)c1C2c1ccc(Cl)cc1)CCCS3 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][Branch2][N][C][N][=C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][S][Ring1][P] | MOFGBOGZSSBAPA-UHFFFAOYSA-N | true | PMC:13185800 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13185800 |
RHPSDSIRQOJZOB-UHFFFAOYSA-N | [
3224,
1670,
1617,
1516
] | experimental | 0.83 (s, 3H, CH3), 0.93 (s, 3H, CH3), 1.90-2.07 (m, 4H, 2CH2), 2.12 (s, 3H, CH3), 2.29-2.40 (m, 2H, CH2), 3.07-3.10 (m, 2H, CH2), 3.69-3.83 (m, 2H, CH2), 4.77 (s, 1H, H7), 6.90 (d, J = 7.7 Hz, 2H, Ar-H), 7.00 (d, J = 7.7 Hz, 2H, Ar-H), 9.75 (s, 1H, NH) ppm | 21.0, 22.4, 27.2, 27.4, 29.4, 32.6, 34.4, 41.5, 50.6, 98.0, 110.1, 128.0, 128.7, 135.2, 144.2, 150.8, 151.2, 158.4, 160.5, 194.4 ppm | Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc4n(c(=O)c32)CCCS4)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][=C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][N][C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][=Ring1][#Branch1][Ring2][Ring1][C][C][C][C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][N] | RHPSDSIRQOJZOB-UHFFFAOYSA-N | true | PMC:13185800 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13185800 |
QQZILDWBIDUSJA-UHFFFAOYSA-N | [
3251,
1633,
1585,
1506
] | experimental | 0.87 (s, 3H, CH3), 0.97 (s, 3H, CH3), 1.97-2.11 (m, 6H, 3CH2), 3.12 (br.s, 2H, CH2), 3.64 (s, 3H, OCH3), 3.86 (br.s, 2H, CH2), 5.0 (s, 1H, H7), 6.70 (br.s, 2H, Ar-H), 7.05 (br.s, 2H, Ar-H), 9.78 (s, 1H, NH) ppm | null | COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc4n(c(=O)c32)CCCS4)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][=C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][N][C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][=Ring1][#Branch1][Ring2][Ring1][C][C][C][C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][N] | QQZILDWBIDUSJA-UHFFFAOYSA-N | true | PMC:13185800 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13185800 |
IWZNGQOHDXKMLG-UHFFFAOYSA-N | [
3248,
1645,
1554,
1510
] | experimental | 0.89 (s, 3H, CH3), 1.00 (s, 3H, CH3), 1.97-2.12 (m, 4H, 2CH2), 2.16-2.45 (m, 2H, CH2), 3.15 (t, J = 6.0 Hz, 2H, CH2), 3.72-3.92 (m, 2H, CH2), 4.97 (s, 1H, H7), 7.46 (d, J = 8.2 Hz, 2H, Ar-H), 8.07 (d, J = 8.4 Hz, 2H, Ar-H), 9.97 (s, 1H, NH) ppm | 21.7, 27.5, 29.7, 32.4, 35.2, 41.3, 42.8, 52.2, 97.6, 110.4, 121.5, 127.3, 140.3, 147.5, 151.7, 152.3, 155.5, 162.4, 194.5 ppm | CC1(C)CC(=O)C2=C(C1)Nc1nc3n(c(=O)c1C2c1ccc([N+](=O)[O-])cc1)CCCS3 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][Branch2][N][C][N][=C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Ring1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][C][S][Ring2][Ring1][Ring1] | IWZNGQOHDXKMLG-UHFFFAOYSA-N | true | PMC:13185800 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13185800 |
NITVXUNPJZYEEM-UHFFFAOYSA-N | [
3228,
1665,
1615,
1514
] | experimental | 0.99 (s, 3H, CH3), 1.03 (s, 3H, CH3), 2.02-2.18 (m, 4H, 2CH2), 2.45 (br.s, 2H, CH2), 3.15 (t, J = 6.2 Hz, 2H, CH2), 3.58 (s, 3H, OCH3), 3.67 (s, 6H, 2OCH3), 3.84-3.90 (m, 2H, CH2), 4.87 (s, 1H, H7), 6.50 (s, 2H, Ar-H), 9.80 (s, 1H, NH) ppm | 21.4, 27.2, 27.5, 29.4, 32.4, 34.8, 41.6, 42.1, 52.5, 56.9, 59.6, 98.2, 106.6, 110.5, 136.2, 137.5, 148.4, 152.4, 157.5, 159.4, 162.5, 194.7 ppm | COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc4n(c(=O)c32)CCCS4)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring2][#Branch2][C][C][=C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][N][C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][=Ring1][#Branch1][Ring2][Ring1][C][C][C][C][S][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][O][C] | NITVXUNPJZYEEM-UHFFFAOYSA-N | true | PMC:13185800 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13185800 |
40e0f858083cf893072f | [
3339,
3206,
1688,
1667,
1639
] | experimental | 3.18 (s, 2H, CH2), 3.72 (s, 3H, OCH3), 4.32 (br.s, 2H, NH2), 6.54 (br.s, 1H, NH), 6.90 (d, 2H, Ar-H, J = 8.6 Hz), 7.13 (s, 1H, CH ), 7.29-7.31 (m, 3H, Ar-H), 7.45-7.48 (dd, 2H, Ar-H, J = 8.1 and 7.6 Hz), 7.59-7.64 (m, 4H, Ar-H), 7.95 (d, 2H, Ar-H, J = 8.1 Hz), 8.67 (s, 1H, C5-H pyrazole) | 43.5 (CH2), 55.7 (OCH3), 89.7, 100.0, 114.0 (2), 117.2, 118.4, 119.5 (2), 127.5 (2), 128.5, 128.8, 129.4 (2), 129.9 (2), 130.0, 130.7 (2), 133.9, 136.2, 139.6, 151.8, 159.2, 166.5 | null | null | null | false | PMC:13182521 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13182521 |
3fa6c8b1606a7fa204bb | [
3362,
3271,
3166,
1638
] | experimental | 2.02-2.10 (m, 2H, CH2), 2.24-2.28 (m, 2H, CH2), 2.88-2.95 (m, 2H, CH2), 3.04-3.15 (m, 1H, CH), 4.86 (br.s, 2H, NH2), 5.98 (br.s, 1H, NH), 7.27-7.38 (m, 5H, Ar-H), 8.00 (s, 1H, CH N) | 27.0, 29.8, 32.8, 40.5, 120.4, 126.7, 127.3 (2), 128.9 (2), 131.24, 131.8, 131.9, 146.1, 148.3, 156.1 | null | null | null | false | PMC:13187909 | CC-BY-NC | cc by-nc | non_commercial | europepmc | PMC13187909 |
End of preview.
IRexp — experimental IR band lists from open-access literature
Paper: IRexp and IRSpectra-Bench: redistributable experimental IR band lists, a blind peak-list benchmark, and a recall-bound diagnosis of LLM elucidation (manuscript in preparation, 2026)
IRexp is the largest openly redistributable collection of experimental infrared band lists mined from open-access chemistry papers, often with co-reported ¹H/¹³C shift lists and resolved structures.
Important: IRexp contains band lists (peak positions in cm⁻¹), not digitised absorbance traces. This is the form reported in publication text — the regime IRSpectra-Bench evaluates — and is not directly comparable to SDBS or NIST full spectra.
Dataset summary
| Split / file | Records | Description |
|---|---|---|
irexp_commercial.jsonl.gz |
88,545 | Primary redistributable — CC-BY + CC0 (license_pool=commercial) |
irexp.jsonl.gz |
121,233 | Full corpus (multi-licence; every row stamped) |
irexp_non_commercial.jsonl.gz |
21,823 | CC-BY-NC* held aside |
irexp_sharealike.jsonl.gz |
1,897 | Chemotion CC-BY-SA-4.0 + rare PMC SA |
irexp_empty_unknown.jsonl.gz |
8,963 | Empty/unknown — excluded from commercial Zenodo |
irexp_resolved.jsonl.gz |
43,060 | Structure-linked (100%; multi-licence — filter by license_pool) |
| … full IR + ¹H + ¹³C + structure | 33,201 | Multimodal quadruples |
train_no_bench.jsonl.gz |
42,808 | Recommended for training — irexp_resolved minus all IRSpectra-Bench InChIKey-14 |
train_no_bench_nmr.jsonl.gz |
32,949 | Same, requiring both ¹H and ¹³C |
Provenance & licensing: 119,345 PMC-sourced + 1,888 Chemotion/RADAR4Chem. Per-article Europe PMC join stamps license / license_pool on every row (scripts/join_pmc_licences.py). Commercial training / Zenodo primary = commercial config (88,545). Do not treat the full all split as uniformly CC-BY. See NOTICE and LICENCE_REMEDIATION.md.
Companion benchmark: IRSpectra-Bench — 194 blind elucidation problems built from IRexp; score submissions with scripts/score_submission.py.
Load in three lines
from datasets import load_dataset
# Structure-linked corpus (43,060 records; filter license_pool for commercial use)
ds = load_dataset("ilkhamfy/IRexp", "resolved", split="train")
# Preferred redistributable commercial pool
comm = load_dataset("ilkhamfy/IRexp", "commercial", split="train")
row = ds[0]
print(row["ir_bands_cm-1"][:5], row["smiles"][:40])
For fine-tuning without benchmark leakage, use the train_no_bench config:
ds = load_dataset("ilkhamfy/IRexp", "train_no_bench", split="train")
Or load a file path directly:
ds = load_dataset("ilkhamfy/IRexp", data_files="data/train_no_bench.jsonl.gz", split="train")
Record schema
Each JSONL row:
{
"id": "AJCQUIFRMABSOZ-UHFFFAOYSA-N",
"inchikey": "AJCQUIFRMABSOZ-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1NC(=O)Cn1cc...",
"selfies": "[C][C][=C]...",
"ir_bands_cm-1": [3318.0, 3146.0, 1704.0],
"h_nmr": "9.79 (s, 1H, NH-amide), ...",
"c_nmr": "164.87, 161.57, ...",
"ir_source": "experimental",
"source_doi": "PMC:13234927",
"pmcid": "PMC13234927",
"license": "CC-BY",
"license_pool": "commercial",
"license_source": "europepmc"
}
Training vs benchmarking
| Use case | File | Benchmark overlap |
|---|---|---|
| Pretrain IR encoder | pretrain_ir.jsonl.gz or all ir_bands_cm-1 |
N/A (mostly unlabeled) |
| Supervised IR→structure | train_no_bench.jsonl.gz |
None (248 IK-14 held out) |
| Evaluate elucidation | IRSpectra-Bench | — |
| ⚠️ Legacy split | irexp_release/train.jsonl.gz |
117/200 IK-14 overlap — do not use for benchmark evaluation |
Rebuild the held-out training pool:
python scripts/build_train_no_bench.py # 42,808 rows
python scripts/build_train_no_bench.py --require-nmr # 32,949 rows (H+C required)
Limitations (read before citing)
- Band lists, not spectra — median 9 bands (PMC) vs 39 (Chemotion peak-picked).
- Literature-transcribed — heterogeneous labs/instruments; not raw
.jdxfiles. - Structure resolution 35% of all records; use
irexp_resolvedfor supervised tasks. - Extraction recall of IR strings per paper not yet human-audited (transcription fidelity audited: 560/560 bands on n=60).
Citation
@article{yabbarov2026irspectra,
title = {{IRexp} and {IRSpectra-Bench}: redistributable experimental {IR} band lists,
a blind peak-list benchmark, and a recall-bound diagnosis of {LLM} elucidation},
author = {Yabbarov, Ilkham and Sondhi, Rudra and Vargas-Hern{\'a}ndez, Rodrigo A.},
year = {2026},
note = {Manuscript in preparation; target J. Chem. Inf. Model.}
}
Links
- Dataset (Hugging Face): https://huggingface.co/datasets/ilkhamfy/IRexp
- Code & benchmark: https://github.com/IlkhamFY/spectro-agent
- Leaderboard: https://github.com/IlkhamFY/spectro-agent/blob/main/docs/LEADERBOARD.md
- Zenodo: DOI minted at publication
- Licence details:
NOTICE/LICENCE_REMEDIATION.mdin this repository (anddata/NOTICE,docs/scientific_data/LICENCE_REMEDIATION.mdin the GitHub mirror)
When uploading to Hugging Face, this file is the repository README.md.
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