Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:40:16 UTC |
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Updated at | 2021-06-29 23:50:38 UTC |
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NP-MRD ID | NP0025589 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 8,19-dioxo-8,14-seco-chinan-14,11-olide |
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Provided By | JEOL Database |
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Description | 8,19-dioxo-8,14-seco-chinan-14,11-olide is found in Jiniperus chinensis var. kaizuka and Juniperus chinensis. It was first documented in 2001 (Lee, C.-K., et al.). Based on a literature review very few articles have been published on (1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-(propan-2-yl)oxolan-2-yl]-decahydronaphthalene-1-carbaldehyde. |
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Structure | [H]C(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@@]12[H])[C@]1(OC(=O)C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C20H30O4/c1-13(2)20(11-8-16(23)24-20)17-14(22)6-7-15-18(3,12-21)9-5-10-19(15,17)4/h12-13,15,17H,5-11H2,1-4H3/t15-,17-,18+,19-,20+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H30O4 |
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Average Mass | 334.4560 Da |
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Monoisotopic Mass | 334.21441 Da |
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IUPAC Name | (1S,4aS,5S,8aR)-1,4a-dimethyl-6-oxo-5-[(2R)-5-oxo-2-(propan-2-yl)oxolan-2-yl]-decahydronaphthalene-1-carbaldehyde |
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Traditional Name | (1S,4aS,5S,8aR)-5-[(2R)-2-isopropyl-5-oxooxolan-2-yl]-1,4a-dimethyl-6-oxo-hexahydro-2H-naphthalene-1-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | [H]C(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@@]12[H])[C@]1(OC(=O)C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C20H30O4/c1-13(2)20(11-8-16(23)24-20)17-14(22)6-7-15-18(3,12-21)9-5-10-19(15,17)4/h12-13,15,17H,5-11H2,1-4H3/t15-,17-,18+,19-,20+/m0/s1 |
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InChI Key | QMBXKSMIBPTQGN-MVBLQPKNSA-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, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, 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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