Dataset

Berberine annotated NMR 400 MHz DMSOd6 data.

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.d863
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D863
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-05-15T09:57:19.953016
MetadataModified 2025-02-03T16:44:35.369388
MetadataPublished 2023-12-21 14:26:13
Related Molecule
  • 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent :

    acquisition nucleus : 1H

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : K

    magnetic field strength : 9.38951797797422 Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence :

    Spectral Width :

    number of data points : 99927 points

    relaxation time measurement : seconds

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