Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
SMILES BrCC(=O)c1ccc(cc1)C
InChI Key KRVGXFREOJHJAX-UHFFFAOYSA-N
Molecular Formula C9H9BrO
Exact Mass 213.071 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KRVGXFREOJHJAX-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/KRVGXFREOJHJAX-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-30
Related Molecule
  • 2-bromo-1-(4-methylphenyl)ethanone
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    title : SG-V4150 (10-13)

    date : 20240309

    starting time : 7.44 h

    label : SG-3574

    id : 298322

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL142824 chembl
    227355 surechembl
    69272 pubchem
    7DX9QRY7DP fdasrs
    PD136235 probes_and_drugs
    Molport-000-144-145 molport
    7878 bindingdb
    The data in this table is sourced from UniChem at EBI.