Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
SMILES COc1ccc(cc1)C(=O)C
InChI Key NTPLXRHDUXRPNE-UHFFFAOYSA-N
Molecular Formula C9H10O2
Exact Mass 150.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NTPLXRHDUXRPNE-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/NTPLXRHDUXRPNE-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-19
Related Molecule
  • 1-(4-methoxyphenyl)ethanone
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : SG-CCP-3767

    date : 20240816

    starting time : 22.43 h

    label : CCP-3586

    id : 321772

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.1 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    144486 Brenda
    HMDB0032570 Human Metabolome Database
    68742 Brenda
    CB1132155 ChemicalBook
    8521 Brenda
    7476 PubChem
    10024793 NMRShiftDB
    MCULE-1570220566 Mcule
    259053 Brenda
    0IRH2BR587 FDA SRS
    15091059 PubChem: Thomson Pharma
    SCHEMBL41285 SureChEMBL
    100-06-1 ACToR
    O9F PDBe
    YAJQIJ CCDC
    DTXSID2044347 EPA CompTox Dashboard
    ZINC000000157405 ZINC
    50376209 BindingDB
    J5.163B Nikkaji
    478440 eMolecules
    86567 ChEBI
    CHEMBL401912 ChEMBL
    The data in this table is sourced from UniChem at EBI.