Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C7H10N2/c1-6-2-3-7(4-8)9-5-6/h2-3,5H,4,8H2,1H3
SMILES NCc1ccc(cn1)C
InChI Key NXTVBKWLOZSCQE-UHFFFAOYSA-N
Exact Mass 122.168 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NXTVBKWLOZSCQE-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/NXTVBKWLOZSCQE-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-22
Related Molecule
  • (5-methylpyridin-2-yl)methanamine
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-08-15

    Start time : 18:02:31 UTC

    Creator : Simone Gräßle

    Label : CCP-3733

    ID : 382628

    Solvent : CDCl3

    Temperature : 298.000576043578 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Date : 2025-08-14

    Start time : 16:46:08 UTC

    Creator : Simone Gräßle

    Label : CCP-3733

    ID : 382628

    Solvent : DMSO

    Temperature : 298.000755697887 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    DTXSID90465326 EPA CompTox Dashboard
    ZINC000020357695 ZINC
    CB8842064 ChemicalBook
    CHEMBL4514296 ChEMBL
    SCHEMBL1631010 SureChEMBL
    16520292 PubChem: Thomson Pharma
    16647454 eMolecules
    11423586 PubChem
    The data in this table is sourced from UniChem at EBI.