Dataset

SI_Outreach_1_A1_23.3mg_coffee_0.5mL_d6_DMSO_06_04_2024[1]

This dataset contains NMR spectra obtained for the sample -SI_Outreach_1_A1_23.3mg_coffee_0.5mL_d6_DMSO_06_04_2024 date: 2024-06-04T16:05:30.000Z isFt: true name: SI_Outreach_1_A1_23.3mg_coffee_0.5mL_d6_DMSO_06_04_2024/1 phc0: -96.69329 phc1: 0.9990073 type: NMR Spectrum DECIM: 4170.66666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 3.996645947846275 isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: 1d groupDelay: 67.9881591796875 temperature: 298.1428 spectrumSize: 65536 baseFrequency: 299.962 fieldStrength: 7.045086051170646 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.0004170666666666666 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

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.p78.s660.d3363
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3363
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • 1,3,7-trimethylpurine-2,6-dione
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : Z826801_0005 (PA SEI 300S1 H-C-D-05 Z)

    Temperature : 298.1428 K

    magnetic field strength : 7.045086051170646 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 15.9865837913851

    number of data points : 5 points

    relaxation time measurement : 1 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.