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/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
SMILES CC(=O)c1ccccn1
InChI Key AJKVQEKCUACUMD-UHFFFAOYSA-N
Molecular Formula C7H7NO
Exact Mass 121.137 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AJKVQEKCUACUMD-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/AJKVQEKCUACUMD-UHFFFAOYSA-N/CHMO0001146
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-01-12
Related Molecule
  • 1-pyridin-2-ylethanone
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    title : SVS-CCP-481

    date : 20231212

    starting time : 3.17 h

    label : CCP-464

    id : 137700

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.1 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    14286 PubChem
    193619 ChEBI
    629O10UI3L FDA SRS
    15170597 PubChem: Thomson Pharma
    1122-62-9 ACToR
    SCHEMBL55127 SureChEMBL
    30440-88-1 ACToR
    474811 eMolecules
    17310 Brenda
    HMDB0035281 Human Metabolome Database
    CB7131206 ChemicalBook
    MCULE-7714885820 Mcule
    20035480 NMRShiftDB
    50026891 BindingDB
    DTXSID7024409 EPA CompTox Dashboard
    UKUMUK CCDC
    J71.242F Nikkaji
    ZINC000001655483 ZINC
    CHEMBL11945 ChEMBL
    The data in this table is sourced from UniChem at EBI.