Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H6O3/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-3,9H,4H2
SMILES O=C1COc2c1c(O)ccc2
InChI Key ILIRETRCSDBASX-UHFFFAOYSA-N
Molecular Formula C8H6O3
Exact Mass 150.131 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ILIRETRCSDBASX-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/ILIRETRCSDBASX-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-30
Related Molecule
  • 4-hydroxy-1-benzofuran-3-one
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SG-V4169(2-7)

    Date : 20240319

    Start time : 18.38 h

    Label : SG-3609

    ID : 302086

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    1137861 surechembl
    11949510 pubchem
    Molport-004-814-325 molport
    The data in this table is sourced from UniChem at EBI.