Dataset

(9S)-6-Methoxycinchonan-9-ol[20]

This dataset contains NMR spectra obtained for the sample containing (9S)-6-Methoxycinchonan-9-ol

Chemical Information

molecular Image
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]1CN2CC[C@H]1C[C@@H]2[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1
InChI Key LOUPRKONTZGTKE-LHHVKLHASA-N
Molecular Formula C20H24N2O2
Exact Mass 324.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p136.s1380.d6060
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D6060
Version
Author
Maintainer
Language english
MetadataPublished 2025-09-23T17:02:35.000000Z
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H', '13C']

NMR spectrum by dimensionality : 2

NMR probe : 5 mm TBI 1H/31P/D-BB Z-GRD Z8704/0003

Temperature : 298.1 K

magnetic field strength : 14.096654370315882 Tesla

number of scans : 42 scans

nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

Spectral Width : [10.0126430214393, 180.039289962069]

number of data points : [2048, 168] points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
441074 PubChem
PD002895 ProbesDrugs
14899514 PubChem: Thomson Pharma
LSM-3325 LINCS
ITX08688JL FDA SRS
29549620 eMolecules
489570 eMolecules
30781683 eMolecules
LSM-46038 LINCS
quinidine DailyMed
ZINC000003831405 ZINC
PA451209 PharmGKB
MTBLC28593 Metabolights
145983 Brenda
4861 Brenda
145069 Brenda
HMDB0015044 Human Metabolome Database
SCHEMBL15943 SureChEMBL
CHEMBL1294 ChEMBL
28593 ChEBI
SAM002264644 NIH Clinical Collection
DB00908 DrugBank
40248436 NMRShiftDB
QUINIDINE SULFATE rxnorm
QUINIDINE rxnorm
QUINIDINE GLUCONATE rxnorm
QUINIDINE SULFATE clinicaltrials
QUINORA clinicaltrials
QUINIDEX clinicaltrials
QUINIDEX EXTENTABS clinicaltrials
QUINIDINE GLUCONATE clinicaltrials
QUINAGLUTE clinicaltrials
DURAQUIN clinicaltrials
QUINIDINE clinicaltrials
CIN-QUIN clinicaltrials
HY-B1751 MedChemExpress
SCHEMBL17537608 SureChEMBL
MCULE-7178915526 Mcule
DTXSID4023549 EPA CompTox Dashboard
2346 DrugCentral
2342 Guide to Pharmacology
QDN PDBe
BOMDUC CCDC
50121975 BindingDB
229835 Brenda
229836 Brenda
QUINIDINE DailyMed
The data in this table is sourced from UniChem at EBI.