Dataset

Berberine annotated NMR 400 MHz DMSOd6 data[COSY.jdf]

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.d868
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D868
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 2d
    Measurement Variables
    NMR solvent : DMSO-D6

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

    NMR spectrum by dimensionality : 2

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : cosy_pfg.jxp

    Spectral Width : [13.761894815973884, 11.000800429903302]

    number of data points : 1280 points

    relaxation time measurement : 1.5 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
    203205 bindingdb
    203495 bindingdb
    395968 bindingdb
    50242855 bindingdb
    50242863 bindingdb
    50349988 bindingdb
    50350002 bindingdb
    50528014 bindingdb
    50528015 bindingdb
    50557649 bindingdb
    50557651 bindingdb
    50557653 bindingdb
    50557666 bindingdb
    50582871 bindingdb
    50582901 bindingdb
    50605449 bindingdb
    50605462 bindingdb
    50634233 bindingdb
    50634243 bindingdb
    50700901 bindingdb
    50700920 bindingdb
    50703622 bindingdb
    50703642 bindingdb
    50706954 bindingdb
    50706967 bindingdb
    50721259 bindingdb
    50789004 bindingdb
    50789386 bindingdb
    50888806 bindingdb
    50888818 bindingdb
    50911993 bindingdb
    50930775 bindingdb
    50930794 bindingdb
    50965475 bindingdb
    50965478 bindingdb
    50985415 bindingdb
    51002040 bindingdb
    51020409 bindingdb
    51074651 bindingdb
    51074666 bindingdb
    51106401 bindingdb
    51163969 bindingdb
    51170690 bindingdb
    51170798 bindingdb
    51170799 bindingdb
    51177142 bindingdb
    51188699 bindingdb
    51217420 bindingdb
    51240598 bindingdb
    51240602 bindingdb
    51242886 bindingdb
    51242892 bindingdb
    51242905 bindingdb
    51242912 bindingdb
    51303837 bindingdb
    51303840 bindingdb
    51317578 bindingdb
    51328955 bindingdb
    51335415 bindingdb
    51350423 bindingdb
    51374427 bindingdb
    51374450 bindingdb
    51374473 bindingdb
    51374499 bindingdb
    51388554 bindingdb
    51388558 bindingdb
    51388562 bindingdb
    51388563 bindingdb
    51388564 bindingdb
    51401742 bindingdb
    51401743 bindingdb
    51456006 bindingdb
    51511240 bindingdb
    51517026 bindingdb
    51517150 bindingdb
    51517154 bindingdb
    51517157 bindingdb
    51565943 bindingdb
    Molport-002-507-191 molport
    The data in this table is sourced from UniChem at EBI.