Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C8H7BrO3/c1-4(10)7-6(11)3-2-5(9)8(7)12/h2-3,11-12H,1H3
SMILES CC(=O)c1c(O)ccc(c1O)Br
InChI Key MZSDKOBKEFEBJF-UHFFFAOYSA-N
Molecular Formula C8H7BrO3
Exact Mass 231.043 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MZSDKOBKEFEBJF-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/MZSDKOBKEFEBJF-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-30
Related Molecule
  • 1-(3-bromo-2,6-dihydroxyphenyl)ethanone
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    title : SG-V4068(3-7)

    date : 20231219

    starting time : 14.39 h

    label : SG-3473

    id : 288946

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    SCHEMBL9753563 SureChEMBL
    5314954 PubChem
    The data in this table is sourced from UniChem at EBI.