Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 23:11:41 UTC |
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Updated at | 2021-06-30 00:01:30 UTC |
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NP-MRD ID | NP0032376 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(1S,2R,6S,9R)-1-hydroxy-2-(1-hydroxyethyl)-6-isopropyl-9-methylbicycl+ |
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Provided By | JEOL Database |
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Description | (+)-(1S,2R,6S,9R)-1-hydroxy-2-(1-hydroxyethyl)-6-isopropyl-9-methylbicycl+ is found in Dictyopteris divaricata. It was first documented in 2006 (Song, F., et al.). |
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Structure | [H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])C(=O)C([H])=C2[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]12O[H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C15H24O3/c1-8(2)11-6-5-9(3)15(18)12(11)7-13(17)14(15)10(4)16/h7-11,14,16,18H,5-6H2,1-4H3/t9-,10-,11+,14+,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H24O3 |
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Average Mass | 252.3540 Da |
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Monoisotopic Mass | 252.17254 Da |
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IUPAC Name | (1R,4S,7R,7aS)-7a-hydroxy-1-[(1R)-1-hydroxyethyl]-7-methyl-4-(propan-2-yl)-2,4,5,6,7,7a-hexahydro-1H-inden-2-one |
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Traditional Name | (1R,4S,7R,7aS)-7a-hydroxy-1-[(1R)-1-hydroxyethyl]-4-isopropyl-7-methyl-4,5,6,7-tetrahydro-1H-inden-2-one |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])C(=O)C([H])=C2[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]12O[H])C([H])(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C15H24O3/c1-8(2)11-6-5-9(3)15(18)12(11)7-13(17)14(15)10(4)16/h7-11,14,16,18H,5-6H2,1-4H3/t9-,10-,11+,14+,15-/m1/s1 |
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InChI Key | GLGXNNXIVCZYRB-HFLGISGGSA-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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