Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
SMILES O=Cc1cccc(c1)C
InChI Key OVWYEQOVUDKZNU-UHFFFAOYSA-N
Molecular Formula C8H8O
Exact Mass 120.149 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OVWYEQOVUDKZNU-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/OVWYEQOVUDKZNU-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-19
Related Molecule
  • 3-methylbenzaldehyde
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : CCP-3688

    date : 20231214

    starting time : 2.09 h

    label : CCP-3518

    id : 287606

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    12105 PubChem
    15339119 PubChem: Thomson Pharma
    OWH6650C4Y FDA SRS
    1334-78-7 ACToR
    620-23-5 ACToR
    PD157977 ProbesDrugs
    532075 eMolecules
    2710 Brenda
    MTBLC28476 Metabolights
    HMDB0029637 Human Metabolome Database
    11138 Brenda
    55795 Brenda
    CB7452084 ChemicalBook
    25820 Brenda
    36483 Brenda
    ZINC000000896722 ZINC
    MCULE-9886997059 Mcule
    SCHEMBL65797 SureChEMBL
    10024882 NMRShiftDB
    J45.959C Nikkaji
    85649 BindingDB
    HY-78086 MedChemExpress
    CHEMBL4475423 ChEMBL
    DTXSID6060717 EPA CompTox Dashboard
    124431 Brenda
    28476 ChEBI
    C07209 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.