Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C8H9NO/c1-6-3-4-9-8(5-6)7(2)10/h3-5H,1-2H3
SMILES Cc1ccnc(c1)C(=O)C
InChI Key HRVQMQWVGKYDCF-UHFFFAOYSA-N
Molecular Formula C8H9NO
Exact Mass 135.163 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HRVQMQWVGKYDCF-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/HRVQMQWVGKYDCF-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-20
Related Molecule
  • 1-(4-methylpyridin-2-yl)ethanone
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SG-CCP-3683

    Date : 20231213

    Start time : 0.58 h

    Label : CCP-3513

    ID : 287596

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Title : SG-CCP-3683

    Date : 20231211

    Start time : 19.50 h

    Label : CCP-3513

    ID : 287596

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    564760 PubChem
    20142264 NMRShiftDB
    J2.362.507E Nikkaji
    ZINC000002387302 ZINC
    DTXSID20340450 EPA CompTox Dashboard
    HMDB0037071 Human Metabolome Database
    CB7680395 ChemicalBook
    515450 eMolecules
    179150 ChEBI
    14793793 PubChem: Thomson Pharma
    SCHEMBL397492 SureChEMBL
    The data in this table is sourced from UniChem at EBI.