Dataset

Quinine.aptjmod

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

Field	Value
DOI	10.57992/nmrxiv.p31.s184.d792
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D792
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	2024-04-22T15:52:13.995341
MetadataModified	2024-09-23T09:29:56.693593
MetadataPublished	2023-12-21 14:19:30

Field	Value
Measurement Technique	a
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 Temperature : 298 K magnetic field strength : 14.092002289585412 Tesla number of scans : 8192 scans nuclear magnetic resonance pulse sequence : aptsp.ber Spectral Width : 179.571674292248 number of data points : 1 points relaxation time measurement : 1 seconds

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