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/C6H5NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H/b4-3-
SMILES [O-][N+](=O)/C=C\c1cccs1
InChI Key UTPOWFFIBWOQRK-ARJAWSKDSA-N
Exact Mass 155.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UTPOWFFIBWOQRK-ARJAWSKDSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/UTPOWFFIBWOQRK-ARJAWSKDSA-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 : 00:14:26 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-25326

id : 355644

Solvent : CDCl3

temperature : 298.063904187664 K

PULPROG : hsqcedetgp

number of scans : 2 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
CHEMBL4285756 ChEMBL
1712459 PubChem
16532698 PubChem: Thomson Pharma
1017391 eMolecules
ZINC000012416547 ZINC
The data in this table is sourced from UniChem at EBI.