Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C8H6Br2O3/c1-3(11)6-7(12)4(9)2-5(10)8(6)13/h2,12-13H,1H3
SMILES CC(=O)c1c(O)c(Br)cc(c1O)Br
InChI Key GHPWLLSLLWHDPT-UHFFFAOYSA-N
Molecular Formula C8H6Br2O3
Exact Mass 309.939 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GHPWLLSLLWHDPT-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/GHPWLLSLLWHDPT-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-30
Related Molecule
  • 1-(3,5-dibromo-2,6-dihydroxyphenyl)ethanone
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SG-V4075(10-20)

    Date : 20240111

    Start time : 17.06 h

    Label : SG-3482

    ID : 290385

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    5314959 PubChem
    CHEMBL3274348 ChEMBL
    The data in this table is sourced from UniChem at EBI.