Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2
SMILES NCc1cccc(c1)CN
InChI Key FDLQZKYLHJJBHD-UHFFFAOYSA-N
Molecular Formula C8H12N2
Exact Mass 136.194 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FDLQZKYLHJJBHD-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/FDLQZKYLHJJBHD-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-12
Related Molecule
  • [3-(aminomethyl)phenyl]methanamine
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-05-24

    Start time : 03:39:26 UTC

    Creator : Simone Gräßle

    Label : CCP-3707

    ID : 369528

    Solvent : CDCl3

    Temperature : 298.000067023034 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Date : 2025-05-22

    Start time : 16:52:09 UTC

    Creator : Simone Gräßle

    Label : CCP-3707

    ID : 369528

    Solvent : DMSO

    Temperature : 297.998450134249 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    TRJ rcsb_pdb
    CHEMBL384146 chembl
    36008 surechembl
    15133 pubchem
    1E84B9YLJD fdasrs
    TRJ pdbe
    DTXSID9029649 comptox
    Molport-003-930-311 molport
    The data in this table is sourced from UniChem at EBI.