Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\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/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/NZYOAGBNMCVQIV-UHFFFAOYSA-N/CHMO0000595
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:27:37.528778
MetadataModified 2024-09-23T09:26:11.360878
MetadataPublished 2024-08-08
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 512

Title : SVS-CCP-1026

Date : 20240729

Start time : 18.15 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.