Dataset

caffeine.noesy

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

Field	Value
DOI	10.57992/nmrxiv.p42.s234.d1347
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1347
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T16:14:03.878436
MetadataModified	2024-09-23T09:32:31.257842
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	n
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 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 : 13 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
27517656	eMolecules
493944	eMolecules
CAFFEINE	rxnorm
ZINC000000001084	ZINC
CAFFEINE CITRATE	rxnorm
VIVARIN	rxnorm
CAFFEINE	DailyMed
10849	BindingDB
CAFCIT	rxnorm
ANHYDROUS CAFFEINE	clinicaltrials
CAFCIT	clinicaltrials
CAFFEINE	clinicaltrials
CAFFEINE CITRATE	clinicaltrials
PEYONA	clinicaltrials
DTXSID0020232	EPA CompTox Dashboard
463	DrugCentral
MTBLC27732	Metabolights
51266	Brenda
7965	Brenda
882	Brenda
HMDB0001847	Human Metabolome Database
207635	Brenda
207634	Brenda
27732	Rhea
caffeine	DailyMed
2519	PubChem
PD002448	ProbesDrugs
caffeine	Atlas
3G6A5W338E	FDA SRS
14772978	PubChem: Thomson Pharma
58-08-2	ACToR
PA448710	PharmGKB
LSM-2026	LINCS
MCULE-3362813910	Mcule
J2.330B	Nikkaji
10016316	NMRShiftDB
SCHEMBL5671	SureChEMBL
NIWFEE	CCDC
The data in this table is sourced from UniChem at EBI.