Dataset

Berberine annotated NMR 400 MHz DMSOd6 data[HMBC.jdx]

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 Information

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.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
MetadataPublished 2023-12-21T14:26:13.000000Z
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 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
    DB04115 drugbank
    CHEBI:16118 chebi
    BER rcsb_pdb
    CHEMBL295124 chembl
    25632 surechembl
    29354144 surechembl
    30153843 surechembl
    2353 pubchem
    0I8Y3P32UF fdasrs
    11353 gtopdb
    PD006954 probes_and_drugs
    UCACUW CCDC
    1612 brenda
    45222 brenda
    HMDB0003409 hmdb
    Molport-002-507-191 molport
    50203126 bindingdb
    The data in this table is sourced from UniChem at EBI.