Dataset

Berberine annotated NMR 400 MHz DMSOd6 data.2d

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.d861
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D861
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T15:31:26.549006
MetadataModified 2024-09-23T09:27:50.688188
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 2d
Measurement Variables
NMR solvent : DMSO-D6

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

NMR spectrum by dimensionality : 2

NMR probe : 2774

Temperature : 298.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : hsqc.jxp

Spectral Width : [13.761894815973884, 170.1050644511075]

number of data points : 2048 points

relaxation time measurement : 1.5 seconds

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