Dataset

Berberinchlorid[6]

This dataset contains NMR spectra obtained for the sample containing Berberinchlorid

InChI	InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1
SMILES	COC1=C(OC)C2=C[N+]3=C(C=C2C=C1)C1=CC2=C(C=C1CC3)OCO2.[Cl-]
InChI Key	VKJGBAJNNALVAV-UHFFFAOYSA-M

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p139.s1383.d6083
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6083
Version
Author
Maintainer
Language	english
MetadataPublished	2025-09-25T22:54:26.000000Z
Related Molecule

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080 Temperature : 298.551 K magnetic field strength : 9.393510677635083 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : hmbcetgpl2nd.ber Spectral Width : [11.9745511706406, 180.120377905106] number of data points : [2048, 256] points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
C12679	KEGG Ligand
CHEMBL12089	ChEMBL
125299285	PubChem: Drugs of the Future
60002118	NMRShiftDB
MCULE-7356741555	Mcule
HY-18258	MedChemExpress
31271	ChEBI
DTXSID8024602	EPA CompTox Dashboard
6426334	PubChem
12456	PubChem
PD001575	ProbesDrugs
14828877	PubChem: Thomson Pharma
633-65-8	ACToR
Berberine-Hydrochloride	Selleck
UOT4O1BYV8	FDA SRS
481558	eMolecules
23056	Brenda
CB0758776	ChemicalBook
CB3758777	ChemicalBook
SCHEMBL153906	SureChEMBL
The data in this table is sourced from UniChem at EBI.