Np mrd loader

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Record Information
Version1.0
Created at2023-11-29 04:20:29 UTC
Updated at2024-04-19 10:01:20 UTC
NP-MRD IDNP0332153
Secondary Accession NumbersNone
Natural Product Identification
Common Name(aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC32H32O10
Average Mass576.5980 Da
Monoisotopic Mass576.19955 Da
IUPAC Namebis((10R)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaene-5,14,15-triol)
Traditional Namebis((10R)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaene-5,14,15-triol)
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CO)COC2=CC(O)=CC=C2C2=C(C1)C=C(O)C(O)=C2.[H][C@@]1(CO)COC2=CC(O)=CC=C2C2=C(C1)C=C(O)C(O)=C2
InChI Identifier
InChI=1S/2C16H16O5/c2*17-7-9-3-10-4-14(19)15(20)6-13(10)12-2-1-11(18)5-16(12)21-8-9/h2*1-2,4-6,9,17-20H,3,7-8H2/t2*9-/m11/s1
InChI KeySEPZQWPYTQNYMH-USJXWOKUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
logP2.01ChemAxon
pKa (Strongest Acidic)9.1ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.15 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity77.81 m³·mol⁻¹ChemAxon
Polarizability29.48 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available