Dataset

caffeine.noesy

Chemical Info

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.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
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.