Dataset

caffeine.c13

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.d1348
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1348
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 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

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

    Temperature : 298 K

    magnetic field strength : 9.391505939358051 Tesla

    number of scans : 1024 scans

    nuclear magnetic resonance pulse sequence : zgdc

    Spectral Width : 199.650185201374

    number of data points : 12 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
    HMDB0001847 hmdb
    463 drugcentral
    10849 bindingdb
    The data in this table is sourced from UniChem at EBI.