Dataset

CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL[11]

This dataset contains NMR spectra obtained for the sample -CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL date: 2024-06-21T05:29:37.000Z isFt: false name: CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL/11 phc0: -159.3368,3.253899 phc1: -12.14621,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.1511 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 digitalFilter: 76 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 1 relaxationTime: 1.5 acquisitionTime: 0 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 19607.843137254902 experimentNumber: 11 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2024-06-21T05:40:59.000Z isFt: false name: CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL/12 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: hmbc groupDelay: 67.985595703125 temperature: 298.151 spectrumSize: 4096,2048 baseFrequency: 500.13,125.757788526 digitalFilter: 67.985595703125 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: hmbcetgpl3nd spectralWidth: 12.9835658317182,239.487911911164 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 2750.714999990578,12575.779000002285 originFrequency: 500.132750715,125.770364305 pulseStrength90: 19607.843137254902 experimentNumber: 12 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2024-06-21T05:46:34.000Z isFt: false name: CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL/13 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: cosy groupDelay: 67.985595703125 temperature: 298.15 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 digitalFilter: 67.985595703125 fieldStrength: 11.746350827011339 numberOfScans: 4 pulseSequence: cosygpppqf spectralWidth: 12.9835593399742,12.9835593399742 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 3000.779999979386,3000.779999979386 originFrequency: 500.13300078,500.13300078 pulseStrength90: 19607.843137254902 experimentNumber: 13 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-06-21T06:31:02.000Z isFt: false name: CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL/14 phc0: -44.21659,267.9648 phc1: 30.88338,-180 type: NMR FID DECIM: 4000 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: noesy groupDelay: 67.9842834472656 temperature: 298.1497 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 digitalFilter: 67.9842834472656 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: noesygpphpp spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 19607.843137254902 experimentNumber: 14 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2024-06-21T05:14:45.000Z isFt: false name: CAFFEINE_FULL_JUIII-058_caffeine_tablet_crushed_filtered_CDCl3_06_19_2024_FULL/9 phc0: 0 phc1: 0 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1487 spectrumSize: 65536 baseFrequency: 500.13 digitalFilter: 67.9862518310547 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 9 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.s662.d3366
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3366
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 heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z)

    Temperature : 298.1511 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : [12.983576218522, 164.962602395549]

    number of data points : 1 points

    relaxation time measurement : 1.5 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.