Dataset

caffeine.hsqc

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.d1346
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1346
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T15:47:51.356734
MetadataModified	2024-09-23T09:29:28.177043
MetadataPublished	2023-12-24 21:57:47

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 : 7 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
VIVARIN	rxnorm
CAFFEINE CITRATE	rxnorm
CAFFEINE	rxnorm
CAFCIT	rxnorm
ANHYDROUS CAFFEINE	clinicaltrials
CAFCIT	clinicaltrials
CAFFEINE	clinicaltrials
CAFFEINE CITRATE	clinicaltrials
PEYONA	clinicaltrials
DTXSID0020232	EPA CompTox Dashboard
463	DrugCentral
ZINC000000001084	ZINC
SCHEMBL5671	SureChEMBL
J2.330B	Nikkaji
CAFFEINE	DailyMed
2519	PubChem
MCULE-3362813910	Mcule
10016316	NMRShiftDB
27517656	eMolecules
493944	eMolecules
HMDB0001847	Human Metabolome Database
27732	Rhea
caffeine	DailyMed
207634	Brenda
207635	Brenda
MTBLC27732	Metabolights
882	Brenda
7965	Brenda
51266	Brenda
PD002448	ProbesDrugs
caffeine	Atlas
3G6A5W338E	FDA SRS
14772978	PubChem: Thomson Pharma
58-08-2	ACToR
PA448710	PharmGKB
LSM-2026	LINCS
The data in this table is sourced from UniChem at EBI.