Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

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/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/NXTVBKWLOZSCQE-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-22
Related Molecule
  • (5-methylpyridin-2-yl)methanamine
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    date : 2025-08-15

    starting time : 19:29:48 UTC

    creator : Simone Gräßle

    label : CCP-3733

    id : 382628

    Solvent : CDCl3

    temperature : 297.995725377222 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    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.