Dataset

SI_Outreach_1_A1_23.3mg_coffee_0.5mL_d6_DMSO_06_04_2024_500.1d

This dataset contains NMR spectra obtained for the sample -SI_Outreach_1_A1_23.3mg_coffee_0.5mL_d6_DMSO_06_04_2024_500 date: 2024-06-04T17:26:24.000Z isFt: true name: SI_Outreach_1_A1_23.3mg_coffee_0.5mL_d6_DMSO_06_04_2024_500/1 phc0: -16.9389 phc1: 28.06551 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 1.99946778845251 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1515 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.0005000000000004381 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

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

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p78.s631.d3292
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D3292
Version
Author
Maintainer
Language	english
MetadataCreated	2025-02-03T16:28:21.745005
MetadataModified	2025-02-03T16:28:21.745011
MetadataPublished	2024-08-02 19:43:39

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : 1H NMR spectrum by dimensionality : 1 NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) Temperature : 298.1515 K magnetic field strength : 11.746350827011339 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 19.9946778845251 number of data points : 11 points relaxation time measurement : 1 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.