Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C9H10O/c1-7-4-3-5-8(2)9(7)6-10/h3-6H,1-2H3
SMILES O=Cc1c(C)cccc1C
InChI Key QOJQBWSZHCKOLL-UHFFFAOYSA-N
Molecular Formula C9H10O
Exact Mass 134.175 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QOJQBWSZHCKOLL-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/QOJQBWSZHCKOLL-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-14
Related Molecule
  • 2,6-dimethylbenzaldehyde
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : CCP-3685

    date : 20231214

    starting time : 0.35 h

    label : CCP-3515

    id : 287603

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CB1347964 ChemicalBook
    516283 eMolecules
    1123-56-4 ACToR
    14769368 PubChem: Thomson Pharma
    SCHEMBL66979 SureChEMBL
    DTXSID40342693 EPA CompTox Dashboard
    235947 Brenda
    ZINC000002582001 ZINC
    J328.260K Nikkaji
    583841 PubChem
    20040403 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.