Dataset

Berberine annotated NMR 400 MHz DMSOd6 data[1H.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.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
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 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
    DB04115 drugbank
    CHEBI:16118 chebi
    BER rcsb_pdb
    CHEMBL295124 chembl
    25632 surechembl
    29354144 surechembl
    30153843 surechembl
    2353 pubchem
    0I8Y3P32UF fdasrs
    BER pdbe
    11353 gtopdb
    PD006954 probes_and_drugs
    UCACUW CCDC
    1612 brenda
    45222 brenda
    HMDB0003409 hmdb
    DTXSID9043857 comptox
    NCT00425009 clinicaltrials
    NCT00462046 clinicaltrials
    NCT00633282 clinicaltrials
    NCT01697735 clinicaltrials
    NCT02001883 clinicaltrials
    NCT02078167 clinicaltrials
    NCT02082756 clinicaltrials
    NCT02084004 clinicaltrials
    NCT02226185 clinicaltrials
    NCT02296021 clinicaltrials
    NCT02548832 clinicaltrials
    NCT02548832 clinicaltrials
    NCT02633930 clinicaltrials
    NCT02806999 clinicaltrials
    NCT02808351 clinicaltrials
    NCT02861261 clinicaltrials
    NCT02962245 clinicaltrials
    NCT02983188 clinicaltrials
    NCT03029390 clinicaltrials
    NCT03198572 clinicaltrials
    NCT03281096 clinicaltrials
    NCT03330184 clinicaltrials
    NCT03333265 clinicaltrials
    NCT03378934 clinicaltrials
    NCT03486496 clinicaltrials
    NCT03548155 clinicaltrials
    NCT03609892 clinicaltrials
    NCT03708549 clinicaltrials
    NCT03770325 clinicaltrials
    NCT03909763 clinicaltrials
    NCT04543643 clinicaltrials
    NCT04697186 clinicaltrials
    NCT04698330 clinicaltrials
    NCT04790942 clinicaltrials
    NCT04860063 clinicaltrials
    NCT04918667 clinicaltrials
    NCT05014334 clinicaltrials
    NCT05105321 clinicaltrials
    NCT05570357 clinicaltrials
    NCT05596214 clinicaltrials
    NCT05647915 clinicaltrials
    NCT05749874 clinicaltrials
    Molport-002-507-191 molport
    50203126 bindingdb
    The data in this table is sourced from UniChem at EBI.