Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
SMILES O=Cc1ccc(cc1)C(C)C
InChI Key WTWBUQJHJGUZCY-UHFFFAOYSA-N
Molecular Formula C10H12O
Exact Mass 148.202 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WTWBUQJHJGUZCY-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/WTWBUQJHJGUZCY-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-19
Related Molecule
  • 4-propan-2-ylbenzaldehyde
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : CCP-3686

    date : 20231214

    starting time : 6.55 h

    label : CCP-3516

    id : 287604

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:28671 chebi
    CHEMBL161577 chembl
    87226 surechembl
    326 pubchem
    O0893NC35F fdasrs
    PD088171 probes_and_drugs
    147174 brenda
    152312 brenda
    20008 brenda
    221679 brenda
    260398 brenda
    4404 brenda
    49329 brenda
    74490 brenda
    HMDB0002214 hmdb
    Molport-000-871-215 molport
    50139366 bindingdb
    The data in this table is sourced from UniChem at EBI.