Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3
SMILES COC(=O)C#C
InChI Key IMAKHNTVDGLIRY-UHFFFAOYSA-N
Molecular Formula C4H4O2
Exact Mass 84.073 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IMAKHNTVDGLIRY-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/IMAKHNTVDGLIRY-UHFFFAOYSA-N/CHMO0001146
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-07-17
Related Molecule
  • methyl prop-2-ynoate
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    title : JBA-CCP-1023

    date : 20240208

    starting time : 3.48 h

    label : JBA-2

    id : 118706

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.1 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    10015903 NMRShiftDB
    13536 PubChem
    SCHEMBL534 SureChEMBL
    14769234 PubChem: Thomson Pharma
    922-67-8 ACToR
    484374 eMolecules
    T88NXO102K FDA SRS
    CHEMBL4086262 ChEMBL
    CB3155439 ChemicalBook
    J87.385C Nikkaji
    DTXSID60238923 EPA CompTox Dashboard
    MCULE-5108326717 Mcule
    ZINC000001564788 ZINC
    The data in this table is sourced from UniChem at EBI.