Dataset

caffeine.noesy

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

caffeine.noesyHTML

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Related Molecule ⌄

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

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
MetadataPublished	2023-12-24 21:57:47
Related Molecule	1,3,7-trimethylpurine-2,6-dione

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
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
1074323	bindingdb
158245	bindingdb
158246	bindingdb
158275	bindingdb
158338	bindingdb
158403	bindingdb
18371	bindingdb
18374	bindingdb
18377	bindingdb
189645	bindingdb
189652	bindingdb
227974	bindingdb
312237	bindingdb
410498	bindingdb
410501	bindingdb
42247	bindingdb
50009624	bindingdb
50009681	bindingdb
50016648	bindingdb
50020945	bindingdb
50026385	bindingdb
50026403	bindingdb
50030589	bindingdb
50030591	bindingdb
50030593	bindingdb
50030595	bindingdb
50030899	bindingdb
50030904	bindingdb
50038117	bindingdb
50038164	bindingdb
50039446	bindingdb
50050281	bindingdb
50050290	bindingdb
50057194	bindingdb
50058383	bindingdb
50058437	bindingdb
50058570	bindingdb
50060419	bindingdb
50063391	bindingdb
50063396	bindingdb
50066065	bindingdb
50072773	bindingdb
50072779	bindingdb
50091094	bindingdb
50091158	bindingdb
50091168	bindingdb
50091262	bindingdb
50105425	bindingdb
50105430	bindingdb
50107894	bindingdb
50107895	bindingdb
50172414	bindingdb
50205052	bindingdb
50218422	bindingdb
50218423	bindingdb
50284610	bindingdb
50325463	bindingdb
50386265	bindingdb
50386297	bindingdb
50391314	bindingdb
50399291	bindingdb
50399306	bindingdb
50412389	bindingdb
50412391	bindingdb
50429157	bindingdb
50457506	bindingdb
50473567	bindingdb
50487892	bindingdb
50490390	bindingdb
50512529	bindingdb
50512537	bindingdb
50532335	bindingdb
50532342	bindingdb
50532464	bindingdb
50532481	bindingdb
50558410	bindingdb
50586575	bindingdb
50594080	bindingdb
50600254	bindingdb
50600257	bindingdb
50600261	bindingdb
50600277	bindingdb
50600286	bindingdb
50609227	bindingdb
50616435	bindingdb
50623234	bindingdb
50626542	bindingdb
50626544	bindingdb
50628637	bindingdb
50628649	bindingdb
50634445	bindingdb
50634446	bindingdb
50634448	bindingdb
50640199	bindingdb
50640202	bindingdb
50642431	bindingdb
50654424	bindingdb
50654441	bindingdb
50654445	bindingdb
50658353	bindingdb
50666799	bindingdb
50666921	bindingdb
50671154	bindingdb
50690632	bindingdb
50713748	bindingdb
50739631	bindingdb
50743916	bindingdb
50743944	bindingdb
50746097	bindingdb
50746125	bindingdb
50753603	bindingdb
50755915	bindingdb
50762643	bindingdb
50763127	bindingdb
50764917	bindingdb
50772153	bindingdb
50772751	bindingdb
50772906	bindingdb
50774052	bindingdb
50806270	bindingdb
50806304	bindingdb
50806306	bindingdb
50822139	bindingdb
50822140	bindingdb
50822141	bindingdb
50822149	bindingdb
50822154	bindingdb
50822155	bindingdb
50822156	bindingdb
50831281	bindingdb
50832753	bindingdb
50832758	bindingdb
50838445	bindingdb
50872205	bindingdb
50872213	bindingdb
50872221	bindingdb
50872427	bindingdb
50882252	bindingdb
50882264	bindingdb
50902690	bindingdb
50905798	bindingdb
50908744	bindingdb
50908765	bindingdb
50908812	bindingdb
50908833	bindingdb
50933472	bindingdb
50957878	bindingdb
50957879	bindingdb
50957941	bindingdb
50957942	bindingdb
50957943	bindingdb
50957944	bindingdb
51020471	bindingdb
51022771	bindingdb
51114892	bindingdb
51114910	bindingdb
51114920	bindingdb
51114926	bindingdb
51114933	bindingdb
51114934	bindingdb
51114957	bindingdb
51193584	bindingdb
51193606	bindingdb
51196244	bindingdb
51196247	bindingdb
51202435	bindingdb
51202533	bindingdb
51202587	bindingdb
51202617	bindingdb
51202678	bindingdb
51202706	bindingdb
51202708	bindingdb
51202716	bindingdb
51202743	bindingdb
51202748	bindingdb
51202757	bindingdb
51202759	bindingdb
51211719	bindingdb
51309495	bindingdb
51319966	bindingdb
51319986	bindingdb
51320052	bindingdb
51320080	bindingdb
51320139	bindingdb
51320140	bindingdb
51320261	bindingdb
51320279	bindingdb
51327940	bindingdb
51327947	bindingdb
51328083	bindingdb
51328091	bindingdb
51328096	bindingdb
51328125	bindingdb
51362626	bindingdb
51362654	bindingdb
51362689	bindingdb
51362717	bindingdb
51362748	bindingdb
51362800	bindingdb
51362826	bindingdb
51368704	bindingdb
51368708	bindingdb
51473942	bindingdb
51473946	bindingdb
51473962	bindingdb
51473964	bindingdb
51476140	bindingdb
51476757	bindingdb
51492398	bindingdb
51492399	bindingdb
51492400	bindingdb
463	drugcentral
The data in this table is sourced from UniChem at EBI.