Dataset

Berberine annotated NMR 400 MHz DMSOd6 data.hmbc

NMR data for Berberine Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Spin parameters for 1H and chemical shifts of carbon Attributed 1H, 13C spectra.

InChI	InChI=1S/C20H18NO4/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/q+1
SMILES	COC1=C(OC)C2=C[N+]3=C(C=C2C=C1)C1=CC2=C(C=C1CC3)OCO2
InChI Key	YBHILYKTIRIUTE-UHFFFAOYSA-N
Molecular Formula	[C20H18NO4]+
Exact Mass	336.400 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p33.s191.d869
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D869
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T17:03:04.206906
MetadataModified	2024-09-23T09:37:09.070454
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : DMSO-D6 acquisition nucleus : ['13C', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : hmbc_pfg.jxp Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
2353	PubChem
PD006954	ProbesDrugs
0I8Y3P32UF	FDA SRS
14777746	PubChem: Thomson Pharma
SCHEMBL25632	SureChEMBL
2086-83-1	ACToR
PA165860812	PharmGKB
LSM-6553	LINCS
MCULE-8261808830	Mcule
J7.320B	Nikkaji
20112709	NMRShiftDB
UCACUW	CCDC
50203126	BindingDB
BERBERINE	rxnorm
BERBERINE	clinicaltrials
BERBERINE CHLORIDE	clinicaltrials
ZINC000003779067	ZINC
BERBERINE SULFATE	clinicaltrials
HY-N0716	MedChemExpress
DTXSID9043857	EPA CompTox Dashboard
BERBERINE HYDROCHLORIDE	clinicaltrials
CB2319032	ChemicalBook
MTBLC16118	Metabolights
HMDB0003409	Human Metabolome Database
45222	Brenda
16118	Rhea
DB04115	DrugBank
BER	PDBe
CHEMBL295124	ChEMBL
16118	ChEBI
C00757	KEGG Ligand
739223	eMolecules
The data in this table is sourced from UniChem at EBI.