Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C12H11BrO5/c1-7(14)17-10-4-3-5-11(18-8(2)15)12(10)9(16)6-13/h3-5H,6H2,1-2H3
SMILES BrCC(=O)c1c(cccc1OC(=O)C)OC(=O)C
InChI Key MNINUXVBVLVPGN-UHFFFAOYSA-N
Molecular Formula C12H11BrO5
Exact Mass 315.117 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MNINUXVBVLVPGN-UHFFFAOYSA-N/CHMO0000595.1
License URL
Source https://www.chemotion-repository.net/inchikey/MNINUXVBVLVPGN-UHFFFAOYSA-N/CHMO0000595.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-30
Related Molecule
  • [3-acetyloxy-2-(2-bromoacetyl)phenyl] acetate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SG-V4133 (44-56)

    Date : 20240226

    Start time : 17.57 h

    Label : SG-3552

    ID : 296678

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    11381474 PubChem
    SCHEMBL5707733 SureChEMBL
    16475334 PubChem: Thomson Pharma
    J1.683.090I Nikkaji
    The data in this table is sourced from UniChem at EBI.