Dataset

Classics_Caffeine[4]

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

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

Classics_Caffeine[4]HTML

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Related Molecule ⌄

1,3,7-trimethylpurine-2,6-dione

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p22.s570.d3041
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D3041
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 single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080 Temperature : 298.2 K magnetic field strength : 9.3935106991479 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : hsqcetgp Spectral Width : [10.0171826310288, 179.95726467321] number of data points : 3 points relaxation time measurement : 2 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.