Dataset

Classics_Caffeine.noesy

This dataset contains NMR spectra obtained for the sample -Classics_Caffeine date: 2005-05-30T14:13:31.000Z isFt: true name: Classics_Caffeine/1 phc0: -123.2379 phc1: -6.199999 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 5.0085913155144 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: proton groupDelay: -1 temperature: 298 spectrumSize: 16384 baseFrequency: 399.952 fieldStrength: 9.3935106991479 numberOfScans: 1 pulseSequence: zg spectralWidth: 10.0171826310288 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00024960000000000005 frequencyOffset: 1799.7840000134602 originFrequency: 399.953799784 pulseStrength90: 23255.81395348837 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-05-30T14:13:31.000Z isFt: true name: Classics_Caffeine/1 phc0: -123.2379 phc1: -6.199999 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 5.0085913155144 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: proton groupDelay: -1 temperature: 298 spectrumSize: 16384 baseFrequency: 399.952 fieldStrength: 9.3935106991479 numberOfScans: 1 pulseSequence: zg spectralWidth: 10.0171826310288 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00024960000000000005 frequencyOffset: 1799.7840000134602 originFrequency: 399.953799784 pulseStrength90: 23255.81395348837 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-05-30T10:08:16.000Z isFt: true name: Classics_Caffeine/2 phc0: -125.5233 phc1: 37.2 type: NMR Spectrum DECIM: 6 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 99.825092600687 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: c13 groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 100.56797 fieldStrength: 9.391505939358051 numberOfScans: 1024 pulseSequence: zgdc spectralWidth: 199.650185201374 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.000049799999999999835 frequencyOffset: 9553.957150004066 originFrequency: 100.57752395715 pulseStrength90: 62500 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-05-30T10:08:16.000Z isFt: true name: Classics_Caffeine/2 phc0: -125.5233 phc1: 37.2 type: NMR Spectrum DECIM: 6 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 99.825092600687 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: c13 groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 100.56797 fieldStrength: 9.391505939358051 numberOfScans: 1024 pulseSequence: zgdc spectralWidth: 199.650185201374 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.000049799999999999835 frequencyOffset: 9553.957150004066 originFrequency: 100.57752395715 pulseStrength90: 62500 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2005-05-30T11:35:23.000Z isFt: true name: Classics_Caffeine/3 phc0: -132.2619,94.05782 phc1: 0,-186.8 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 5.0085913155144 isComplex: false probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: noesy groupDelay: -1 temperature: 298 spectrumSize: 1024,256 baseFrequency: 399.952,399.952 fieldStrength: 9.3935106991479 numberOfScans: 4 pulseSequence: noesygpph spectralWidth: 10.0171826310288,10.0161743998664 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00024960000000000005 frequencyOffset: 1799.7840000134602,1999.759999989692 originFrequency: 399.953799784,399.95399976 pulseStrength90: 22321.428571428572 experimentNumber: 3 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2005-05-30T11:12:13.000Z isFt: true name: Classics_Caffeine/5 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 5.0085913155144 isComplex: false probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hmbc groupDelay: -1 temperature: 298 spectrumSize: 1024,256 baseFrequency: 399.952,100.56797 fieldStrength: 9.3935106991479 numberOfScans: 4 pulseSequence: hmbcetgpl2nd spectralWidth: 10.0171826310288,199.950516976337 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00024960000000000005 frequencyOffset: 1799.7840000134602,9956.229029995711 originFrequency: 399.953799784,100.57792622903 pulseStrength90: 22321.428571428572 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2005-05-30T11:12:13.000Z isFt: true name: Classics_Caffeine/5 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 5.0085913155144 isComplex: false probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hmbc groupDelay: -1 temperature: 298 spectrumSize: 1024,256 baseFrequency: 399.952,100.56797 fieldStrength: 9.3935106991479 numberOfScans: 4 pulseSequence: hmbcetgpl2nd spectralWidth: 10.0171826310288,199.950516976337 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00024960000000000005 frequencyOffset: 1799.7840000134602,9956.229029995711 originFrequency: 399.953799784,100.57792622903 pulseStrength90: 22321.428571428572 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2005-05-31T09:38:10.000Z isFt: true name: Classics_Caffeine/6 phc0: -4.968597,0 phc1: -14.4,0 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,15N reverse: false,false solvent: DMSO dimension: 2 increment: 8.97790123219792 isComplex: false probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: hmqc groupDelay: -1 temperature: 298.3 spectrumSize: 1024,1024 baseFrequency: 600.13,60.810645 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: hmqcetgp spectralWidth: 8.97790123219792,300.03691568683 numberOfPoints: 2 relaxationTime: 1 acquisitionTime: 0.00009279999999999991 frequencyOffset: 2580.5589999663425,9121.596749999127 originFrequency: 600.132580559,60.81976659675 pulseStrength90: 24752.475247524755 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2005-05-30T10:52:32.000Z isFt: true name: Classics_Caffeine/4 phc0: 184.7696,0 phc1: 0,0 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 5.0085913155144 isComplex: false probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hsqc groupDelay: -1 temperature: 298.2 spectrumSize: 1024,1024 baseFrequency: 399.952,100.56797 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: hsqcetgp spectralWidth: 10.0171826310288,179.95726467321 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00024960000000000005 frequencyOffset: 1799.7840000134602,8950.549329995283 originFrequency: 399.953799784,100.57692054933 pulseStrength90: 22321.428571428572 experimentNumber: 4 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2005-05-30T10:52:32.000Z isFt: true name: Classics_Caffeine/4 phc0: 184.7696,0 phc1: 0,0 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 5.0085913155144 isComplex: false probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hsqc groupDelay: -1 temperature: 298.2 spectrumSize: 1024,1024 baseFrequency: 399.952,100.56797 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: hsqcetgp spectralWidth: 10.0171826310288,179.95726467321 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00024960000000000005 frequencyOffset: 1799.7840000134602,8950.549329995283 originFrequency: 399.953799784,100.57692054933 pulseStrength90: 22321.428571428572 experimentNumber: 4 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4

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.p22.s570.d3040
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3040
Version
Author Berger S, Sicker D
Maintainer
Language english
MetadataPublished 2024-06-17 10:08:04
Related Molecule
  • 1,3,7-trimethylpurine-2,6-dione
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080

    Temperature : 298 K

    irradiation frequency : 399.952 MHz , 399.952 MHz

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : 10.0171826310288 , 10.0161743998664

    number of data points : 3 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.