Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C10H11BrO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,6H2,1-2H3
SMILES BrCC(=O)c1ccc(c(c1)OC)OC
InChI Key NUAIPKMBWNVQIM-UHFFFAOYSA-N
Molecular Formula C10H11BrO3
Exact Mass 259.097 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NUAIPKMBWNVQIM-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/NUAIPKMBWNVQIM-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-15
Related Molecule
  • 2-bromo-1-(3,4-dimethoxyphenyl)ethanone
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SG-V4096(10-18)

    Date : 20240131

    Start time : 19.08 h

    Label : SG-3504

    ID : 292492

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    DTXSID50296951 EPA CompTox Dashboard
    ZINC000001703889 ZINC
    J503.058G Nikkaji
    MCULE-2171995209 Mcule
    CB8366861 ChemicalBook
    270423 PubChem
    SCHEMBL426444 SureChEMBL
    1835-02-5 ACToR
    16193590 PubChem: Thomson Pharma
    838311 eMolecules
    The data in this table is sourced from UniChem at EBI.