Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

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/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/MZSDKOBKEFEBJF-UHFFFAOYSA-N/CHMO0000595
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 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SG-V4068(3-7)

    Date : 20231219

    Start time : 10.49 h

    Label : SG-3473

    ID : 288946

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

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