Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 19:02:55 UTC |
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Updated at | 2021-06-30 00:06:48 UTC |
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NP-MRD ID | NP0035666 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(5S,10R)-10,12-dihydroxy-7-oxo-20-norabieta-8,11,13-triene |
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Provided By | JEOL Database |
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Description | (+)-(5S,10R)-10,12-dihydroxy-7-oxo-20-norabieta-8,11,13-triene belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (+)-(5S,10R)-10,12-dihydroxy-7-oxo-20-norabieta-8,11,13-triene is found in Fraxinus sieboldiana. It was first documented in 2010 (PMID: 20961093). Based on a literature review very few articles have been published on (+)-(5S,10R)-10,12-dihydroxy-7-oxo-20-norabieta-8,11,13-triene. |
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Structure | [H]OC1=C([H])C2=C(C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[C@]1([H])[C@]2(O[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] InChI=1S/C19H26O3/c1-11(2)12-8-13-14(9-15(12)20)19(22)7-5-6-18(3,4)17(19)10-16(13)21/h8-9,11,17,20,22H,5-7,10H2,1-4H3/t17-,19-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H26O3 |
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Average Mass | 302.4140 Da |
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Monoisotopic Mass | 302.18819 Da |
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IUPAC Name | (4aR,10aS)-4a,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one |
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Traditional Name | (4aR,10aS)-4a,6-dihydroxy-7-isopropyl-1,1-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C2=C(C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[C@]1([H])[C@]2(O[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C19H26O3/c1-11(2)12-8-13-14(9-15(12)20)19(22)7-5-6-18(3,4)17(19)10-16(13)21/h8-9,11,17,20,22H,5-7,10H2,1-4H3/t17-,19-/m0/s1 |
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InChI Key | DVAGATJJKFDUDE-HKUYNNGSSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Fraxinus sieboldiana | JEOL database | - Lin, S., et al, J. Nat. Prod. 73, 1914 (2010)
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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 | - Abietane diterpenoid
- Diterpenoid
- Hydrophenanthrene
- Phenanthrene
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Tertiary alcohol
- Cyclic alcohol
- Ketone
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | |
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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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