Dataset

Quinine.cosy

Chemical Info

InChI	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
SMILES	C=C[C@H]1C[N@]2CC[C@H]1C[C@H]2[C@H](O)C1=CC=NC2=C1C=C(OC)C=C2
InChI Key	LOUPRKONTZGTKE-WZBLMQSHSA-N
Molecular Formula	C20H24N2O2
Exact Mass	324.400 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p31.s184.d790
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D790
Version
Author	Anna Rudo, Prof. Dr. Klaus-Peter Zeller, Prof. Dr. Hans-Ullrich Siehl, Prof. Dr. Stefan Berger, Prof. Dr. Dieter Sicker
Maintainer
Language	english
MetadataCreated	2024-04-22T15:52:08.864155
MetadataModified	2024-09-23T09:29:56.428431
MetadataPublished	2023-12-21 14:19:30

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 Temperature : 298 K magnetic field strength : 14.095010340939984 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : cosygpmfph Spectral Width : [10.0138069045778, 9.9987846919997] number of data points : 1 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
CHEMBL170	ChEMBL
15854	ChEBI
6843708	eMolecules
29549573	eMolecules
30151887	eMolecules
3034034	PubChem
PD010011	ProbesDrugs
GLS 1200	clinicaltrials
GLS-1200	clinicaltrials
GLS1200	clinicaltrials
14797229	PubChem: Thomson Pharma
A7V27PHC7A	FDA SRS
1407-83-6	ACToR
56480783	PubChem: Thomson Pharma
DB00468	DrugBank
BOMDUC	CCDC
QI9	PDBe
J654.524F	Nikkaji
SCHEMBL27031	SureChEMBL
MTBLC15854	Metabolights
60004827	NMRShiftDB
quinine	DailyMed
2219	Brenda
HMDB0014611	Human Metabolome Database
QUININE HYDROCHLORIDE DIHYDRATE	clinicaltrials
QUININE SULFATE	clinicaltrials
QUINAMM	clinicaltrials
QUINATE	clinicaltrials
HY-D0143	MedChemExpress
2510	Guide to Pharmacology
DTXSID0044280	EPA CompTox Dashboard
4523	DrugCentral
ZINC000003831404	ZINC
50367247	BindingDB
229837	Brenda
229838	Brenda
QUININE	DailyMed
QUININE BISULFATE	rxnorm
QUININE SALICYLATE	rxnorm
QUININE HYDROCHLORIDE	rxnorm
QUININE ASCORBATE	rxnorm
QUINATE	rxnorm
QUININE	rxnorm
QUININE DIHYDROCHLORIDE	rxnorm
QUININE SULFATE	rxnorm
QUALAQUIN	rxnorm
BIQUINATE	clinicaltrials
QUININE	clinicaltrials
QUININE BISULFATE	clinicaltrials
QUININE DIHYDROCHLORIDE	clinicaltrials
QUININE HYDROCHLORIDE	clinicaltrials
The data in this table is sourced from UniChem at EBI.