Dataset

SI_Outreach_1_A1_23.3mg_coffee_0.5mL_d6_DMSO_06_04_2024_500[1]

This dataset contains NMR spectra obtained for the sample -SI_Outreach_1_A1_23.3mg_coffee_0.5mL_d6_DMSO_06_04_2024_500 date: 2024-06-04T17:26:24.000Z isFt: true name: SI_Outreach_1_A1_23.3mg_coffee_0.5mL_d6_DMSO_06_04_2024_500/1 phc0: -16.9389 phc1: 28.06551 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 1.99946778845251 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1515 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.0005000000000004381 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 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.s631.d3292
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3292
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 : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z)

    Temperature : 298.1515 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 19.9946778845251

    number of data points : 11 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.