Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 23:11:35 UTC |
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Updated at | 2021-06-30 00:01:30 UTC |
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NP-MRD ID | NP0032373 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(1R,5S,6S,9R)-3-acetyl-1-hydroxy-6-isopropyl-9-methylbicyclo[4.3.0]no+ |
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Provided By | JEOL Database |
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Description | CHEMBL510230 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (+)-(1R,5S,6S,9R)-3-acetyl-1-hydroxy-6-isopropyl-9-methylbicyclo[4.3.0]no+ is found in Dictyopteris divaricata. It was first documented in 2006 (Song, F., et al.). Based on a literature review very few articles have been published on CHEMBL510230. |
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Structure | [H]O[C@@]12C([H])([H])C(=C([H])[C@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[H] InChI=1S/C15H24O2/c1-9(2)13-6-5-10(3)15(17)8-12(11(4)16)7-14(13)15/h7,9-10,13-14,17H,5-6,8H2,1-4H3/t10-,13+,14-,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H24O2 |
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Average Mass | 236.3550 Da |
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Monoisotopic Mass | 236.17763 Da |
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IUPAC Name | 1-[(3aS,4S,7R,7aR)-7a-hydroxy-7-methyl-4-(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-inden-2-yl]ethan-1-one |
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Traditional Name | 1-[(3aR,4R,7S,7aS)-3a-hydroxy-7-isopropyl-4-methyl-3,4,5,6,7,7a-hexahydroinden-2-yl]ethanone |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]12C([H])([H])C(=C([H])[C@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[H] |
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InChI Identifier | InChI=1S/C15H24O2/c1-9(2)13-6-5-10(3)15(17)8-12(11(4)16)7-14(13)15/h7,9-10,13-14,17H,5-6,8H2,1-4H3/t10-,13+,14-,15-/m1/s1 |
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InChI Key | SUWIUWGENXLECJ-AQNFWKISSA-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, 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, 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, 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, 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 | |
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Chemical Taxonomy |
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Classification | Not classified |
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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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