Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 00:30:17 UTC |
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Updated at | 2022-04-29 00:30:17 UTC |
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NP-MRD ID | NP0079478 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Epiethylrosmanol |
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Description | Epiethylrosmanol belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (+)-Epiethylrosmanol is found in Hypis dilatata. Based on a literature review very few articles have been published on Epiethylrosmanol. |
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Structure | CCO[C@H]1[C@H]2OC(=O)[C@@]3(CCCC(C)(C)[C@H]23)C2=C(OC(C)=O)C(OC(C)=O)=C(C=C12)C(C)C InChI=1S/C26H34O7/c1-8-30-19-17-12-16(13(2)3)20(31-14(4)27)21(32-15(5)28)18(17)26-11-9-10-25(6,7)23(26)22(19)33-24(26)29/h12-13,19,22-23H,8-11H2,1-7H3/t19-,22-,23+,26+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H34O7 |
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Average Mass | 458.5510 Da |
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Monoisotopic Mass | 458.23045 Da |
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IUPAC Name | (1R,8R,9S,10S)-4-(acetyloxy)-8-ethoxy-11,11-dimethyl-15-oxo-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-3-yl acetate |
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Traditional Name | (1R,8R,9S,10S)-4-(acetyloxy)-8-ethoxy-5-isopropyl-11,11-dimethyl-15-oxo-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CCO[C@H]1[C@H]2OC(=O)[C@@]3(CCCC(C)(C)[C@H]23)C2=C(OC(C)=O)C(OC(C)=O)=C(C=C12)C(C)C |
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InChI Identifier | InChI=1S/C26H34O7/c1-8-30-19-17-12-16(13(2)3)20(31-14(4)27)21(32-15(5)28)18(17)26-11-9-10-25(6,7)23(26)22(19)33-24(26)29/h12-13,19,22-23H,8-11H2,1-7H3/t19-,22-,23+,26+/m1/s1 |
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InChI Key | SBHATRVGOYTCHO-DCJDNPIWSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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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Description | Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. |
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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 | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Diterpene lactone
- Phenanthrene
- Benzoxepine
- Tetralin
- Tricarboxylic acid or derivatives
- Benzenoid
- Gamma butyrolactone
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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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