Np mrd loader

Record Information
Version2.0
Created at2021-06-19 17:22:45 UTC
Updated at2021-06-29 23:49:57 UTC
NP-MRD IDNP0025189
Secondary Accession NumbersNone
Natural Product Identification
Common Namepauferrol A
Provided ByJEOL DatabaseJEOL Logo
Description pauferrol A is found in Caesalpinia ferrea. pauferrol A was first documented in 2007 (Nozaki, H., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC45H34O12
Average Mass766.7550 Da
Monoisotopic Mass766.20503 Da
IUPAC Name4-[(1R,2S,3S,4S)-2-[(2S,3S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbonyl]-3,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]benzene-1,3-diol
Traditional Name4-[(1R,2S,3S,4S)-2-[(2S,3S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbonyl]-3,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]benzene-1,3-diol
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])[C@]([H])(C(=O)C2=C([H])C([H])=C3O[C@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@@]([H])(C(=O)C4=C([H])C([H])=C(O[H])C([H])=C4O[H])C3=C2O[H])[C@]([H])(C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2[H])[C@@]1([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
InChI Identifier
InChI=1S/C45H34O12/c46-24-7-1-21(2-8-24)35-36(22-3-9-25(47)10-4-22)39(38(35)41(53)29-15-13-27(49)19-32(29)51)44(56)31-17-18-34-37(43(31)55)40(42(54)30-16-14-28(50)20-33(30)52)45(57-34)23-5-11-26(48)12-6-23/h1-20,35-36,38-40,45-52,55H/t35-,36-,38+,39-,40+,45+/m0/s1
InChI KeyLAVPESZIJIZDAO-KTJFBMFJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Libidibia ferreaJEOL database
    • Nozaki, H., et al, Tetrahedron Letts. 48, 8290 (2007)
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
logP5.7ALOGPS
logP8.89ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)7.42ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area222.28 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity207.61 m³·mol⁻¹ChemAxon
Polarizability79.55 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Nozaki, H., et al. (2007). Nozaki, H., et al, Tetrahedron Letts. 48, 8290 (2007). Tetrahedron Lett.