Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C6H9N3O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)
SMILES CCOC(=O)c1c[nH]nc1N
InChI Key YPXGHKWOJXQLQU-UHFFFAOYSA-N
Molecular Formula C6H9N3O2
Exact Mass 155.155 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YPXGHKWOJXQLQU-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/YPXGHKWOJXQLQU-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-20
Related Molecule
  • ethyl 5-amino-1~{H}-pyrazole-4-carboxylate
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    title : SG-CCP-2242

    date : 20231212

    starting time : 20.47 h

    label : CCP-2122

    id : 139360

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL507899 chembl
    309220 surechembl
    309808 surechembl
    81472 pubchem
    9GY5HA1GAA fdasrs
    HIVSUB CCDC
    Molport-000-144-527 molport
    Molport-000-769-494 molport
    Molport-046-509-349 molport
    14781 bindingdb
    The data in this table is sourced from UniChem at EBI.