Dataset

caffeine.hmbc

Chemical Information

molecular Image
InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
SMILES CN1C(=O)C2=C(N=CN2C)N(C)C1=O
InChI Key RYYVLZVUVIJVGH-UHFFFAOYSA-N
Molecular Formula C8H10N4O2
Exact Mass 194.190 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s234.d1349
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1349
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • 1,3,7-trimethylpurine-2,6-dione
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080

    Temperature : 298 K

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl2nd

    Spectral Width : [10.0171826310288, 199.950516976337]

    number of data points : 7 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    DB00201 drugbank
    CHEBI:27732 chebi
    CFF rcsb_pdb
    CHEMBL113 chembl
    5671 surechembl
    2519 pubchem
    3G6A5W338E fdasrs
    407 gtopdb
    PD002448 probes_and_drugs
    NIWFEE CCDC
    207634 brenda
    207635 brenda
    51266 brenda
    7965 brenda
    882 brenda
    CFF pdbe
    HMDB0001847 hmdb
    463 drugcentral
    10849 bindingdb
    The data in this table is sourced from UniChem at EBI.