Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H 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/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/NXTVBKWLOZSCQE-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-22
Related Molecule
  • (5-methylpyridin-2-yl)methanamine
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-08-14

    starting time : 11:16:02 UTC

    creator : Simone Gräßle

    label : CCP-3733

    id : 382628

    Solvent : DMSO

    temperature : 298.000486216423 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2025-08-14

    starting time : 12:37:22 UTC

    creator : Simone Gräßle

    label : CCP-3733

    id : 382628

    Solvent : CDCl3

    temperature : 297.999408290566 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CHEMBL4514296 chembl
    1631010 surechembl
    29452043 surechembl
    11423586 pubchem
    Molport-002-461-957 molport
    The data in this table is sourced from UniChem at EBI.