Dataset

Berberine annotated NMR 400 MHz DMSOd6 data.1d

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.

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s191.d864
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D864
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:02:53.680946
MetadataModified 2024-09-23T09:37:07.946596
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : DMSO-D6

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe : 2774

Temperature : 298.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 1 scans

nuclear magnetic resonance pulse sequence : proton.jxp

Spectral Width : 25.05370594702938

number of data points : 65536 points

relaxation time measurement : 4 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.