Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H
SMILES OC1=C(c2ccccc2)C(=O)C(=C(C1=O)c1ccccc1)O
InChI Key HZKFHDXTSAYOSN-UHFFFAOYSA-N
Molecular Formula C18H12O4
Exact Mass 292.285 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HZKFHDXTSAYOSN-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/HZKFHDXTSAYOSN-UHFFFAOYSA-N/CHMO0000595
Version
Author Anja Schueffler
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-04-03
Related Molecule
  • 2,5-dihydroxy-3,6-diphenylcyclohexa-2,5-diene-1,4-dione
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2022-04-08

    Start time : 17:36:30 UTC

    Label : JCL-48

    ID : 132107

    Solvent : DMSO

    Temperature : 293.9995 K K

    Puls programme : zgpg30

    Number of scans : 5120

    Instrument : spect

    Name : TopSpin

    Version : 3.6.4

    Data-Source Molecule ID Data-Source
    SCHEMBL2445444 SureChEMBL
    11056 PubChem
    15468067 PubChem: Thomson Pharma
    548-59-4 ACToR
    70049443 NMRShiftDB
    DTXSID50203281 EPA CompTox Dashboard
    ZINC000001676595 ZINC
    J11.565G Nikkaji
    HMDB0302338 Human Metabolome Database
    YEJVOY CCDC
    KJG PDBe
    144197 ChEBI
    CHEMBL480678 ChEMBL
    The data in this table is sourced from UniChem at EBI.