Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

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
Exact Mass 315.117 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MNINUXVBVLVPGN-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/MNINUXVBVLVPGN-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:37:55.268934
MetadataModified 2024-09-23T09:27:04.036695
MetadataPublished 2024-08-30
Related Molecule
  • [3-acetyloxy-2-(2-bromoacetyl)phenyl] acetate
  • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    title : SG-V4133 (44-56)

    date : 20240226

    starting time : 14.30 h

    instrument : spect

    label : SG-3552

    id : 296678

    Solvent : chloroform-D1 (CDCl3)

    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.