Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C6H7BrN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H,3,8H2
SMILES NCc1ccc(cn1)Br
InChI Key AUIXMWKVLPXKGC-UHFFFAOYSA-N
Exact Mass 187.037 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AUIXMWKVLPXKGC-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/AUIXMWKVLPXKGC-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-20
Related Molecule
  • (5-bromopyridin-2-yl)methanamine
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    date : 2025-08-15

    starting time : 10:42:12 UTC

    creator : Simone Gräßle

    label : CCP-3734

    id : 382629

    Solvent : CDCl3

    temperature : 298.003181031065 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    49761678 PubChem
    CB72129799 ChemicalBook
    DTXSID70678457 EPA CompTox Dashboard
    ZINC000030677732 ZINC
    24894440 eMolecules
    SCHEMBL668445 SureChEMBL
    The data in this table is sourced from UniChem at EBI.