Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:06:51 UTC |
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Updated at | 2022-09-04 00:06:52 UTC |
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NP-MRD ID | NP0184873 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(4br,8ar)-3,4-dihydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate |
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Description | 2-[(4BR,8aR)-3,4-dihydroxy-4b,8,8-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]propyl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 2-[(4br,8ar)-3,4-dihydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate is found in Euphorbia guyoniana. Based on a literature review very few articles have been published on 2-[(4bR,8aR)-3,4-dihydroxy-4b,8,8-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]propyl acetate. |
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Structure | CC(COC(C)=O)C1=CC2=C(C(O)=C1O)[C@]1(C)CCCC(C)(C)[C@H]1CC2=O InChI=1S/C22H30O5/c1-12(11-27-13(2)23)14-9-15-16(24)10-17-21(3,4)7-6-8-22(17,5)18(15)20(26)19(14)25/h9,12,17,25-26H,6-8,10-11H2,1-5H3/t12?,17-,22-/m1/s1 |
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Synonyms | Value | Source |
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2-[(4BR,8AR)-3,4-dihydroxy-4b,8,8-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]propyl acetic acid | Generator |
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Chemical Formula | C22H30O5 |
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Average Mass | 374.4770 Da |
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Monoisotopic Mass | 374.20932 Da |
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IUPAC Name | 2-[(4bR,8aR)-3,4-dihydroxy-4b,8,8-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]propyl acetate |
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Traditional Name | 2-[(4bR,8aR)-3,4-dihydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthren-2-yl]propyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(COC(C)=O)C1=CC2=C(C(O)=C1O)[C@]1(C)CCCC(C)(C)[C@H]1CC2=O |
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InChI Identifier | InChI=1S/C22H30O5/c1-12(11-27-13(2)23)14-9-15-16(24)10-17-21(3,4)7-6-8-22(17,5)18(15)20(26)19(14)25/h9,12,17,25-26H,6-8,10-11H2,1-5H3/t12?,17-,22-/m1/s1 |
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InChI Key | CJYNUSAOAPXPPP-OJNPPMJPSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Abietane diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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