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/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/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/ILHLUZUMRJQEAH-UHFFFAOYSA-N/CHMO0001146
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-06-18
Related Molecule
  • 1,4-dihydroisochromen-3-one
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    title : CCP-3698

    date : 20240608

    starting time : 6.52 h

    label : JAL-40

    id : 117733

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.1 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL447815 ChEMBL
    C07728 KEGG Ligand
    J13.284E Nikkaji
    ZINC000001530894 ZINC
    DTXSID00195960 EPA CompTox Dashboard
    23985 BindingDB
    MCULE-5496808535 Mcule
    20208273 NMRShiftDB
    SCHEMBL724064 SureChEMBL
    CB2372556 ChemicalBook
    76058 Brenda
    150479 Brenda
    78092 PubChem
    14916126 PubChem: Thomson Pharma
    4385-35-7 ACToR
    500490 eMolecules
    The data in this table is sourced from UniChem at EBI.