Dataset

Classics_Caffeine[6]

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.d3043
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3043
Version
Author Berger S, Sicker D
Maintainer
Language english
MetadataPublished 2024-06-17T10:08:04.000000Z
Related Molecule
  • 1,3,7-trimethylpurine-2,6-dione
    • Field Value
    Measurement Technique heteronuclear multiple quantum coherence
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['1H', '15N']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001

    Temperature : 298.3 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : hmqcetgp

    Spectral Width : [8.97790123219792, 300.03691568683]

    number of data points : 2 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
    1074323 bindingdb
    158245 bindingdb
    158246 bindingdb
    158275 bindingdb
    158338 bindingdb
    158403 bindingdb
    18371 bindingdb
    18374 bindingdb
    18377 bindingdb
    189645 bindingdb
    189652 bindingdb
    227974 bindingdb
    312237 bindingdb
    410498 bindingdb
    410501 bindingdb
    42247 bindingdb
    50009624 bindingdb
    50009681 bindingdb
    50016648 bindingdb
    50020945 bindingdb
    50026385 bindingdb
    50026403 bindingdb
    50030589 bindingdb
    50030591 bindingdb
    50030593 bindingdb
    50030595 bindingdb
    50030899 bindingdb
    50030904 bindingdb
    50038117 bindingdb
    50038164 bindingdb
    50039446 bindingdb
    50050281 bindingdb
    50050290 bindingdb
    50057194 bindingdb
    50058383 bindingdb
    50058437 bindingdb
    50058570 bindingdb
    50060419 bindingdb
    50063391 bindingdb
    50063396 bindingdb
    50066065 bindingdb
    50072773 bindingdb
    50072779 bindingdb
    50091094 bindingdb
    50091158 bindingdb
    50091168 bindingdb
    50091262 bindingdb
    50105425 bindingdb
    50105430 bindingdb
    50107894 bindingdb
    50107895 bindingdb
    50172414 bindingdb
    50205052 bindingdb
    50218422 bindingdb
    50218423 bindingdb
    50284610 bindingdb
    50325463 bindingdb
    50386265 bindingdb
    50386297 bindingdb
    50391314 bindingdb
    50399291 bindingdb
    50399306 bindingdb
    50412389 bindingdb
    50412391 bindingdb
    50429157 bindingdb
    50457506 bindingdb
    50473567 bindingdb
    50487892 bindingdb
    50490390 bindingdb
    50512529 bindingdb
    50512537 bindingdb
    50532335 bindingdb
    50532342 bindingdb
    50532464 bindingdb
    50532481 bindingdb
    50558410 bindingdb
    50586575 bindingdb
    50594080 bindingdb
    50600254 bindingdb
    50600257 bindingdb
    50600261 bindingdb
    50600277 bindingdb
    50600286 bindingdb
    50609227 bindingdb
    50616435 bindingdb
    50623234 bindingdb
    50626542 bindingdb
    50626544 bindingdb
    50628637 bindingdb
    50628649 bindingdb
    50634445 bindingdb
    50634446 bindingdb
    50634448 bindingdb
    50640199 bindingdb
    50640202 bindingdb
    50642431 bindingdb
    50654424 bindingdb
    50654441 bindingdb
    50654445 bindingdb
    50658353 bindingdb
    50666799 bindingdb
    50666921 bindingdb
    50671154 bindingdb
    50690632 bindingdb
    50713748 bindingdb
    50739631 bindingdb
    50743916 bindingdb
    50743944 bindingdb
    50746097 bindingdb
    50746125 bindingdb
    50753603 bindingdb
    50755915 bindingdb
    50762643 bindingdb
    50763127 bindingdb
    50764917 bindingdb
    50772153 bindingdb
    50772751 bindingdb
    50772906 bindingdb
    50774052 bindingdb
    50806270 bindingdb
    50806304 bindingdb
    50806306 bindingdb
    50822139 bindingdb
    50822140 bindingdb
    50822141 bindingdb
    50822149 bindingdb
    50822154 bindingdb
    50822155 bindingdb
    50822156 bindingdb
    50831281 bindingdb
    50832753 bindingdb
    50832758 bindingdb
    50838445 bindingdb
    50872205 bindingdb
    50872213 bindingdb
    50872221 bindingdb
    50872427 bindingdb
    50882252 bindingdb
    50882264 bindingdb
    50902690 bindingdb
    50905798 bindingdb
    50908744 bindingdb
    50908765 bindingdb
    50908812 bindingdb
    50908833 bindingdb
    50933472 bindingdb
    50957878 bindingdb
    50957879 bindingdb
    50957941 bindingdb
    50957942 bindingdb
    50957943 bindingdb
    50957944 bindingdb
    51020471 bindingdb
    51022771 bindingdb
    51114892 bindingdb
    51114910 bindingdb
    51114920 bindingdb
    51114926 bindingdb
    51114933 bindingdb
    51114934 bindingdb
    51114957 bindingdb
    51193584 bindingdb
    51193606 bindingdb
    51196244 bindingdb
    51196247 bindingdb
    51202435 bindingdb
    51202533 bindingdb
    51202587 bindingdb
    51202617 bindingdb
    51202678 bindingdb
    51202706 bindingdb
    51202708 bindingdb
    51202716 bindingdb
    51202743 bindingdb
    51202748 bindingdb
    51202757 bindingdb
    51202759 bindingdb
    51211719 bindingdb
    51309495 bindingdb
    51319966 bindingdb
    51319986 bindingdb
    51320052 bindingdb
    51320080 bindingdb
    51320139 bindingdb
    51320140 bindingdb
    51320261 bindingdb
    51320279 bindingdb
    51327940 bindingdb
    51327947 bindingdb
    51328083 bindingdb
    51328091 bindingdb
    51328096 bindingdb
    51328125 bindingdb
    51362626 bindingdb
    51362654 bindingdb
    51362689 bindingdb
    51362717 bindingdb
    51362748 bindingdb
    51362800 bindingdb
    51362826 bindingdb
    51368704 bindingdb
    51368708 bindingdb
    51473942 bindingdb
    51473946 bindingdb
    51473962 bindingdb
    51473964 bindingdb
    51476140 bindingdb
    51476757 bindingdb
    51492398 bindingdb
    51492399 bindingdb
    51492400 bindingdb
    463 drugcentral
    The data in this table is sourced from UniChem at EBI.