Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C9H8N2/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-6H,10H2
SMILES Nc1cccc2c1cncc2
InChI Key GUSYANXQYUJOBH-UHFFFAOYSA-N
Molecular Formula C9H8N2
Exact Mass 144.173 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GUSYANXQYUJOBH-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/GUSYANXQYUJOBH-UHFFFAOYSA-N/CHMO0000595
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-09-06
Related Molecule
  • isoquinolin-8-amine
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : CCP-3701-2

    Date : 20240418

    Start time : 18.56 h

    Label : CCP-3531

    ID : 291914

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL384666 ChEMBL
    J88.190B Nikkaji
    DTXSID60552671 EPA CompTox Dashboard
    2731124 eMolecules
    SCHEMBL619775 SureChEMBL
    13927912 PubChem
    23687-27-6 ACToR
    MCULE-5954479022 Mcule
    ZINC000008698449 ZINC
    The data in this table is sourced from UniChem at EBI.