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
    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 - Ideal conformer pdbe
    HMDB0001847 hmdb
    463 drugcentral
    10849 bindingdb
    The data in this table is sourced from UniChem at EBI.