Dataset

caffeine.hsqc

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.d1346
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1346
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 single quantum 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 : 298.2 K

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : hsqcetgp

    Spectral Width : [10.0171826310288, 179.95726467321]

    number of data points : 7 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    DB00201 DrugBank
    C07481 KEGG Ligand
    CHEMBL113 ChEMBL
    407 Guide to Pharmacology
    27732 ChEBI
    CFF PDBe
    10849 BindingDB
    NIWFEE CCDC
    CAFCIT rxnorm
    VIVARIN rxnorm
    CAFFEINE CITRATE rxnorm
    CAFFEINE rxnorm
    ANHYDROUS CAFFEINE clinicaltrials
    CAFCIT clinicaltrials
    CAFFEINE clinicaltrials
    CAFFEINE CITRATE clinicaltrials
    PEYONA clinicaltrials
    DTXSID0020232 EPA CompTox Dashboard
    463 DrugCentral
    ZINC000000001084 ZINC
    J2.330B Nikkaji
    CAFFEINE DailyMed
    MTBLC27732 Metabolights
    HMDB0001847 Human Metabolome Database
    27732 Rhea
    caffeine DailyMed
    207634 Brenda
    207635 Brenda
    882 Brenda
    7965 Brenda
    51266 Brenda
    10016316 NMRShiftDB
    MCULE-3362813910 Mcule
    SCHEMBL5671 SureChEMBL
    2519 PubChem
    PD002448 ProbesDrugs
    caffeine Atlas
    3G6A5W338E FDA SRS
    14772978 PubChem: Thomson Pharma
    58-08-2 ACToR
    PA448710 PharmGKB
    LSM-2026 LINCS
    27517656 eMolecules
    493944 eMolecules
    The data in this table is sourced from UniChem at EBI.