Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C6H6BrN/c1-5-3-2-4-6(7)8-5/h2-4H,1H3
SMILES Cc1cccc(n1)Br
InChI Key SOHDPICLICFSOP-UHFFFAOYSA-N
Molecular Formula C6H6BrN
Exact Mass 172.023 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SOHDPICLICFSOP-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/SOHDPICLICFSOP-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-11-03
Related Molecule
  • 2-bromo-6-methylpyridine
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    title : CCP-3632

    date : 20231031

    starting time : 18.27 h

    label : CCP-3461

    id : 273135

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    J297.999C Nikkaji
    DTXSID70201229 EPA CompTox Dashboard
    ZINC000000396090 ZINC
    507333 eMolecules
    5315-25-3 ACToR
    SCHEMBL103431 SureChEMBL
    CB5770908 ChemicalBook
    15935062 PubChem: Thomson Pharma
    MCULE-5449488171 Mcule
    79205 PubChem
    The data in this table is sourced from UniChem at EBI.