Dataset

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

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

Chemical Info

molecular Image
InChI InChI=1S/C7H7ClNO2S.Na.3H2O/c1-6-2-4-7(5-3-6)12(10,11)9-8;;;;/h2-5H,1H3;;3*1H2/q-1;+1;;;
SMILES [Na]N(S(=O)(=O)c1ccc(cc1)C)Cl.O.O.O
InChI Key NZYOAGBNMCVQIV-UHFFFAOYSA-N
Exact Mass 281.690 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NZYOAGBNMCVQIV-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/NZYOAGBNMCVQIV-UHFFFAOYSA-N/CHMO0001146
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:27:39.677158
MetadataModified 2024-09-23T09:26:11.661220
MetadataPublished 2024-08-08
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
temperature : 300.1 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : SVS-CCP-1026

date : 20240729

starting time : 19.06 h

instrument : spect

label : CCP-987

id : 138223

Solvent : DMSO

Data-Source Molecule ID Data-Source
CHLORAMINE-T TRIHYDRATE rxnorm
HY-U00087 MedChemExpress
DTXSID6040795 EPA CompTox Dashboard
SCHEMBL353112 SureChEMBL
CHEMBL1591636 ChEMBL
6187295 eMolecules
25688756 eMolecules
7080-50-4 ACToR
PD099922 ProbesDrugs
517414 PubChem
4IU6VSV0EI FDA SRS
MolPort-023-221-823 MolPort
CB6157601 ChemicalBook
The data in this table is sourced from UniChem at EBI.