Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
SMILES O=C1OCc2c(C1)cccc2
InChI Key ILHLUZUMRJQEAH-UHFFFAOYSA-N
Molecular Formula C9H8O2
Exact Mass 148.159 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ILHLUZUMRJQEAH-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/ILHLUZUMRJQEAH-UHFFFAOYSA-N/CHMO0000595
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-06-18
Related Molecule
  • 1,4-dihydroisochromen-3-one
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : CCP-3698 DMSO

    Date : 20240608

    Start time : 18.17 h

    Label : JAL-40

    ID : 117733

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Title : CCP-3698

    Date : 20240608

    Start time : 6.13 h

    Label : JAL-40

    ID : 117733

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL447815 chembl
    724064 surechembl
    78092 pubchem
    4J87XDF6HE fdasrs
    150479 brenda
    76058 brenda
    Molport-003-662-115 molport
    23985 bindingdb
    The data in this table is sourced from UniChem at EBI.