Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
SMILES CCC(=O)C
InChI Key ZWEHNKRNPOVVGH-UHFFFAOYSA-N
Molecular Formula C4H8O
Exact Mass 72.106 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZWEHNKRNPOVVGH-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/ZWEHNKRNPOVVGH-UHFFFAOYSA-N/CHMO0001148
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • butan-2-one
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    28398 ChEBI
    C02845 KEGG Ligand
    CHEMBL15849 ChEMBL
    28398 Rhea
    J1.960G Nikkaji
    DTXSID3021516 EPA CompTox Dashboard
    LMFA12000043 LipidMaps
    METHYLETHYL KETONE rxnorm
    15218618 PubChem: Thomson Pharma
    78-93-3 ACToR
    6PT9KLV9IO FDA SRS
    PD160312 ProbesDrugs
    135311-02-3 ACToR
    475105 eMolecules
    1171 Brenda
    108277 Brenda
    3620 Brenda
    44416 Brenda
    HMDB0000474 Human Metabolome Database
    ZINC000000901514 ZINC
    MTBLC28398 Metabolights
    3330 Brenda
    20677 Brenda
    SCHEMBL1310 SureChEMBL
    MCULE-8276670748 Mcule
    10009267 NMRShiftDB
    6569 PubChem
    The data in this table is sourced from UniChem at EBI.