Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

InChI	InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
SMILES	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O
InChI Key	KMPWYEUPVWOPIM-QAMTZSDWSA-N
Molecular Formula	C19H22N2O
Exact Mass	294.391 g/mol

Data and Resources

Field	Value
DOI	10.14272/KMPWYEUPVWOPIM-QAMTZSDWSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/KMPWYEUPVWOPIM-QAMTZSDWSA-N/CHMO0000593
Version
Author	Johannes Liermann
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2025-01-29T10:47:36.153510
MetadataModified	2025-01-29T16:40:00.110328
MetadataPublished	2024-12-02

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000003881680	ZINC
HY-Y0152	MedChemExpress
50370411	BindingDB
MTBLC27509	Metabolights
29390005	eMolecules
90454	PubChem
60032698	NMRShiftDB
14800210	PubChem: Thomson Pharma
V43X79NZCD	FDA SRS
14824982	PubChem: Thomson Pharma
PD046021	ProbesDrugs
J2.475I	Nikkaji
MCULE-5498373209	Mcule
SCHEMBL158394	SureChEMBL
CINCHO	CCDC
CHEMBL588619	ChEMBL
27509	ChEBI
1012601	eMolecules
30316123	eMolecules
The data in this table is sourced from UniChem at EBI.