Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C7H7NO2S/c1-6(8(9)10)5-7-3-2-4-11-7/h2-5H,1H3/b6-5-
SMILES [O-][N+](=O)/C(=C\c1cccs1)/C
InChI Key HMPLFCAOIJOKGX-WAYWQWQTSA-N
Exact Mass 169.201 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HMPLFCAOIJOKGX-WAYWQWQTSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/HMPLFCAOIJOKGX-WAYWQWQTSA-N/CHMO0001146
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-19
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
date : 2025-08-17

starting time : 02:45:40 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-25327

id : 355643

Solvent : CDCl3

temperature : 298.059921850471 K

PULPROG : hsqcedetgp

number of scans : 2 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
6937-35-5 ACToR
SCHEMBL14733044 SureChEMBL
CHEMBL4292945 ChEMBL
ZINC000000097908 ZINC
708806 PubChem
The data in this table is sourced from UniChem at EBI.