Np mrd loader

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Record Information
Version1.0
Created at2024-02-24 08:04:54 UTC
Updated at2024-05-02 04:20:34 UTC
NP-MRD IDNP0332566
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-Dexygoniopypyrone B
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC13H14O4
Average Mass234.2510 Da
Monoisotopic Mass234.08921 Da
IUPAC Name(5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
Traditional Name(5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CAS Registry NumberNot Available
SMILES
[H]C1([H])[C@]2([H])CC(=O)OC1([H])[C@]([H])(O)[C@]([H])(O2)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10?,12+,13-/m1/s1
InChI KeyZPVLUTBGTWEMGV-HHPMFDKESA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-05-02View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
HMQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
lanceolatus
      Not Available
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
logP0.98ChemAxon
pKa (Strongest Acidic)13.08ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity59.08 m³·mol⁻¹ChemAxon
Polarizability22.89 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available