Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:22:04 UTC |
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Updated at | 2021-06-30 00:18:04 UTC |
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NP-MRD ID | NP0042788 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 8-angeloyloxy-2,14-epoxygermacra-4,10(1),11(13)-trien-6,12-olide |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | 8-angeloyloxy-2,14-epoxygermacra-4,10(1),11(13)-trien-6,12-olide is found in Tithonia tagetiflora Desv. (Asteraceae). It was first documented in 2013 (Huynh, N. V., et al.). Based on a literature review very few articles have been published on 3aalpha,4,5,8,9,11aalpha-Hexahydro-3-methylene-4beta-[(Z)-2-methyl-2-butenoyloxy]-10-methyl-8alpha,6-(oxymethylene)cyclodeca[b]furan-2(3H)-one. |
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Structure | [H]C([H])=C1C(=O)O[C@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@@]3([H])OC([H])([H])C(=C3[H])C([H])([H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]12[H] InChI=1S/C20H24O5/c1-5-12(3)19(21)24-17-9-14-8-15(23-10-14)6-11(2)7-16-18(17)13(4)20(22)25-16/h5,7-8,15-18H,4,6,9-10H2,1-3H3/b11-7-,12-5-/t15-,16-,17+,18-/m1/s1 |
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Synonyms | Value | Source |
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3Aalpha,4,5,8,9,11aalpha-hexahydro-3-methylene-4b-[(Z)-2-methyl-2-butenoyloxy]-10-methyl-8a,6-(oxymethylene)cyclodeca[b]furan-2(3H)-one | Generator | 3Aalpha,4,5,8,9,11aalpha-hexahydro-3-methylene-4β-[(Z)-2-methyl-2-butenoyloxy]-10-methyl-8α,6-(oxymethylene)cyclodeca[b]furan-2(3H)-one | Generator |
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Chemical Formula | C20H24O5 |
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Average Mass | 344.4070 Da |
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Monoisotopic Mass | 344.16237 Da |
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IUPAC Name | (3S,4S,8R,9Z,12R)-10-methyl-5-methylidene-6-oxo-7,13-dioxatricyclo[10.2.1.0^{4,8}]pentadeca-1(15),9-dien-3-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | (3S,4S,8R,9Z,12R)-10-methyl-5-methylidene-6-oxo-7,13-dioxatricyclo[10.2.1.0^{4,8}]pentadeca-1(15),9-dien-3-yl (2Z)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | [H]C([H])=C1C(=O)O[C@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@@]3([H])OC([H])([H])C(=C3[H])C([H])([H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]12[H] |
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InChI Identifier | InChI=1S/C20H24O5/c1-5-12(3)19(21)24-17-9-14-8-15(23-10-14)6-11(2)7-16-18(17)13(4)20(22)25-16/h5,7-8,15-18H,4,6,9-10H2,1-3H3/b11-7-,12-5-/t15-,16-,17+,18-/m1/s1 |
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InChI Key | KQMSJUFMXUJRPL-OYAHNUKXSA-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, 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, 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, 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, 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, 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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