Np mrd loader

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.
Record Information
Version1.0
Created at2021-06-21 00:26:45 UTC
Updated at2021-06-30 00:18:16 UTC
NP-MRD IDNP0042896
Secondary Accession NumbersNone
Natural Product Identification
Common Name3(R)-1,7-di(3,4-dihydroxyphenyl)-3-O-beta-D-[6-(Z-3,4-dimethoxycinnamoylg+
Provided ByJEOL DatabaseJEOL Logo
Description It was first documented in 2014 (Novakovic, M., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC36H44O13
Average Mass684.7350 Da
Monoisotopic Mass684.27819 Da
IUPAC Name[(2R,3S,4S,5R,6R)-6-{[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Traditional Name[(2R,3S,4S,5R,6R)-6-{[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(\[H])C2=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]
InChI Identifier
InChI=1S/C36H44O13/c1-45-29-15-10-23(19-30(29)46-2)11-16-32(41)47-20-31-33(42)34(43)35(44)36(49-31)48-24(12-7-22-9-14-26(38)28(40)18-22)6-4-3-5-21-8-13-25(37)27(39)17-21/h8-11,13-19,24,31,33-40,42-44H,3-7,12,20H2,1-2H3/b16-11-/t24-,31-,33-,34+,35-,36-/m1/s1
InChI KeyKBVNKWQUECDPAQ-ZKOAAJPASA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
  • black alder
  • Chemical Taxonomy
    ClassificationNot classified
    Physical Properties
    StateNot Available
    Experimental Properties
    PropertyValueReference
    Melting PointNot AvailableNot Available
    Boiling PointNot AvailableNot Available
    Water SolubilityNot AvailableNot Available
    LogPNot AvailableNot Available
    Predicted Properties
    PropertyValueSource
    logP3.76ALOGPS
    logP5.08ChemAxon
    logS-4.7ALOGPS
    pKa (Strongest Acidic)9.21ChemAxon
    pKa (Strongest Basic)-3.6ChemAxon
    Physiological Charge0ChemAxon
    Hydrogen Acceptor Count12ChemAxon
    Hydrogen Donor Count7ChemAxon
    Polar Surface Area204.83 ŲChemAxon
    Rotatable Bond Count17ChemAxon
    Refractivity177.9 m³·mol⁻¹ChemAxon
    Polarizability70.91 ųChemAxon
    Number of Rings4ChemAxon
    BioavailabilityNoChemAxon
    Rule of FiveNoChemAxon
    Ghose FilterNoChemAxon
    Veber's RuleNoChemAxon
    MDDR-like RuleYesChemAxon
    External LinksNot Available
    References
    General References
    1. Novakovic, M., et al. (2014). Novakovic, M., et al., Phytochem. 97, 46 (2014). Phytochem..