Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
SMILES O=Cc1ccc(cc1)C(C)(C)C
InChI Key OTXINXDGSUFPNU-UHFFFAOYSA-N
Molecular Formula C11H14O
Exact Mass 162.228 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OTXINXDGSUFPNU-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/OTXINXDGSUFPNU-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-02-28
Related Molecule
  • 4-tert-butylbenzaldehyde
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : CCP-913

    date : 20250213

    starting time : 20.20 h

    label : CCP-877

    id : 138113

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.1 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    QXF0QY8503 FDA SRS
    15091230 PubChem: Thomson Pharma
    939-97-9 ACToR
    34032-41-2 ACToR
    487389 eMolecules
    SCHEMBL43060 SureChEMBL
    70324 PubChem
    20035880 NMRShiftDB
    MCULE-6669833393 Mcule
    CB0383855 ChemicalBook
    207394 Brenda
    74491 Brenda
    DTXSID6027343 EPA CompTox Dashboard
    J298.539J Nikkaji
    85652 BindingDB
    ZINC000001845477 ZINC
    CHEMBL242962 ChEMBL
    The data in this table is sourced from UniChem at EBI.