Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

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/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/HZKFHDXTSAYOSN-UHFFFAOYSA-N/CHMO0001146
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 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    Date : 2022-04-08

    Starting time : 14:44:46 UTC

    label : JCL-48

    id : 132107

    Solvent used for referencing : DMSO

    temperature : 294 K

    PULPROG : hsqcedetgpsisp2.3

    number of scans : 2 scans

    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.