Dataset

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

Chemical Info

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

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

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
DTXSID6040795	EPA CompTox Dashboard
HY-U00087	MedChemExpress
CB6157601	ChemicalBook
PD099922	ProbesDrugs
7080-50-4	ACToR
4IU6VSV0EI	FDA SRS
517414	PubChem
SCHEMBL353112	SureChEMBL
CHEMBL1591636	ChEMBL
25688756	eMolecules
6187295	eMolecules
The data in this table is sourced from UniChem at EBI.