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Record Information
Version1.0
Created at2021-06-21 00:45:00 UTC
Updated at2021-06-30 00:18:54 UTC
NP-MRD IDNP0043303
Secondary Accession NumbersNone
Natural Product Identification
Common Namecarinatin H
Provided ByJEOL DatabaseJEOL Logo
Description carinatin H is found in Gardenia carinata. It was first documented in 2013 (Kongkum, N., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H48O4
Average Mass472.7100 Da
Monoisotopic Mass472.35526 Da
IUPAC Name(3R,3aR,5aR,7R,8S,10aR,10bS)-8-[(2S)-1-hydroxypropan-2-yl]-3a,10b-dimethyl-3-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-dodecahydro-1H-spiro[cyclohepta[e]indene-7,2'-oxolane]-5'-one
Traditional Name(3R,3aR,5aR,7R,8S,10aR,10bS)-8-[(2S)-1-hydroxypropan-2-yl]-3a,10b-dimethyl-3-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-decahydro-1H-spiro[cyclohepta[e]indene-7,2'-oxolane]-5'-one
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]11OC(=O)C([H])([H])C1([H])[H]
InChI Identifier
InChI=1S/C30H48O4/c1-19(2)15-23(32)16-20(3)24-10-13-29(6)26-8-7-25(21(4)18-31)30(14-11-27(33)34-30)17-22(26)9-12-28(24,29)5/h15,20-22,24-26,31H,7-14,16-18H2,1-6H3/t20-,21-,22-,24-,25+,26-,28-,29+,30-/m1/s1
InChI KeyFEYZTTLDISZHJX-MCVJSJSRSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Gardenia carinata
    • Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013)
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
logP4.92ALOGPS
logP6.07ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)15.47ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity136.75 m³·mol⁻¹ChemAxon
Polarizability55.51 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External Links
External LinksNot Available
References
General References
  1. Kongkum, N., et al. (2013). Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013). J. Nat. Prod..