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Record Information
Version2.0
Created at2022-09-09 20:39:15 UTC
Updated at2022-09-09 20:39:16 UTC
NP-MRD IDNP0290117
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl (2e)-2-methoxy-4-[(1r,2r,3s,4r)-3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate
Description methyl (2e)-2-methoxy-4-[(1r,2r,3s,4r)-3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate is found in Miliusa balansae.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H26O7
Average Mass450.4870 Da
Monoisotopic Mass450.16785 Da
IUPAC Namemethyl (2E)-2-methoxy-4-[(1R,2R,3S,4R)-3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate
Traditional Namemethyl (2E)-2-methoxy-4-[(1R,2R,3S,4R)-3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate
CAS Registry NumberNot Available
SMILES
COC(=O)CC(=O)[C@H]1[C@H]([C@@H]([C@@H]1C1=CC=CC=C1)C(=O)\C=C(\OC)C(=O)OC)C1=CC=CC=C1
InChI Identifier
InChI=1S/C26H26O7/c1-31-20(26(30)33-3)14-18(27)24-22(16-10-6-4-7-11-16)25(19(28)15-21(29)32-2)23(24)17-12-8-5-9-13-17/h4-14,22-25H,15H2,1-3H3/b20-14+/t22-,23-,24-,25-/m0/s1
InChI KeyGZHZRBVCZQHZBZ-PJVILYAYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Miliusa balansaeLOTUS Database
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
logP3.92ChemAxon
pKa (Strongest Acidic)11.39ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area95.97 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity121.84 m³·mol⁻¹ChemAxon
Polarizability46.81 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]