Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C6H3Br2F/c7-4-2-1-3-5(8)6(4)9/h1-3H
SMILES Brc1cccc(c1F)Br
InChI Key GPPYYGWYUFOWSR-UHFFFAOYSA-N
Molecular Formula C6H3Br2F
Exact Mass 253.894 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GPPYYGWYUFOWSR-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/GPPYYGWYUFOWSR-UHFFFAOYSA-N/CHMO0001148
Version
Author André Jung
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-15
Related Molecule
  • 1,3-dibromo-2-fluorobenzene
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    title : AJ-CCP-3091

    date : 20231208

    starting time : 17.09 h

    label : CCP-2934

    id : 231139

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    36771642 eMolecules
    14071460 PubChem
    SCHEMBL362461 SureChEMBL
    DTXSID10555435 EPA CompTox Dashboard
    ZINC000071792119 ZINC
    CB72609389 ChemicalBook
    The data in this table is sourced from UniChem at EBI.