Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Information

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/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/NZYOAGBNMCVQIV-UHFFFAOYSA-N/CHMO0001148
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-08
Related Molecule
  • sodium;chloro-(4-methylphenyl)sulfonylazanide;trihydrate
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    title : SVS-CCP-1026

    date : 20240729

    starting time : 19.34 h

    label : CCP-987

    id : 138223

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

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