Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
SMILES COc1ccc(cc1)C(=O)C
InChI Key NTPLXRHDUXRPNE-UHFFFAOYSA-N
Molecular Formula C9H10O2
Exact Mass 150.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NTPLXRHDUXRPNE-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/NTPLXRHDUXRPNE-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-19
Related Molecule
  • 1-(4-methoxyphenyl)ethanone
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SG-CCP-3767

    Date : 20240815

    Start time : 18.41 h

    Label : CCP-3586

    ID : 321772

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 256

    Instrument : spect

    Title : SG-CCP-3767

    Date : 20240816

    Start time : 18.13 h

    Label : CCP-3586

    ID : 321772

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:86567 chebi
    O9F rcsb_pdb
    CHEMBL401912 chembl
    41285 surechembl
    7476 pubchem
    0IRH2BR587 fdasrs
    YAJQIJ CCDC
    144486 brenda
    259053 brenda
    68742 brenda
    8521 brenda
    HMDB0032570 hmdb
    Molport-000-831-720 molport
    50376209 bindingdb
    The data in this table is sourced from UniChem at EBI.