Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
SMILES CC(=O)CC(=O)OC(C)(C)C
InChI Key JKUYRAMKJLMYLO-UHFFFAOYSA-N
Molecular Formula C8H14O3
Exact Mass 158.195 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JKUYRAMKJLMYLO-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/JKUYRAMKJLMYLO-UHFFFAOYSA-N/CHMO0000604
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-07-10
Related Molecule
  • tert-butyl 3-oxobutanoate
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    474200 eMolecules
    1D3DOS61GX FDA SRS
    14916185 PubChem: Thomson Pharma
    15538 PubChem
    1694-31-1 ACToR
    J100.916H Nikkaji
    133812 Brenda
    ZINC000001675679 ZINC
    DTXSID4044402 EPA CompTox Dashboard
    MCULE-8461817401 Mcule
    CB0441030 ChemicalBook
    194812 Brenda
    133811 Brenda
    CHEMBL3187029 ChEMBL
    SCHEMBL82881 SureChEMBL
    10016868 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.