| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:32:38 UTC |
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| Updated at | 2022-09-12 15:32:38 UTC |
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| NP-MRD ID | NP0330316 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | methyl (4ar,5s,6r,8as)-5-{2-[(2s)-2-(acetyloxy)-5-oxo-2h-furan-3-yl]ethyl}-8a-[(acetyloxy)methyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
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| Description | methyl (4ar,5s,6r,8as)-5-{2-[(2s)-2-(acetyloxy)-5-oxo-2h-furan-3-yl]ethyl}-8a-[(acetyloxy)methyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is found in Conyza scabrida. Based on a literature review very few articles have been published on methyl (4aR,5S,6R,8aS)-5-{2-[(2S)-2-(acetyloxy)-5-oxo-2,5-dihydrofuran-3-yl]ethyl}-8a-[(acetyloxy)methyl]-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate. |
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| Structure | COC(=O)C1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)O[C@@H]3OC(C)=O)[C@H](C)CC[C@@]12COC(C)=O InChI=1S/C25H34O8/c1-15-9-12-25(14-31-16(2)26)19(22(29)30-5)7-6-8-20(25)24(15,4)11-10-18-13-21(28)33-23(18)32-17(3)27/h7,13,15,20,23H,6,8-12,14H2,1-5H3/t15-,20-,23+,24+,25-/m1/s1 |
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| Synonyms | | Value | Source |
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| Methyl (4ar,5S,6R,8as)-5-{2-[(2S)-2-(acetyloxy)-5-oxo-2,5-dihydrofuran-3-yl]ethyl}-8a-[(acetyloxy)methyl]-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid | Generator |
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| Chemical Formula | C25H34O8 |
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| Average Mass | 462.5390 Da |
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| Monoisotopic Mass | 462.22537 Da |
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| IUPAC Name | methyl (4aR,5S,6R,8aS)-5-{2-[(2S)-2-(acetyloxy)-5-oxo-2,5-dihydrofuran-3-yl]ethyl}-8a-[(acetyloxy)methyl]-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate |
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| Traditional Name | methyl (4aR,5S,6R,8aS)-5-{2-[(2S)-2-(acetyloxy)-5-oxo-2H-furan-3-yl]ethyl}-8a-[(acetyloxy)methyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)C1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)O[C@@H]3OC(C)=O)[C@H](C)CC[C@@]12COC(C)=O |
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| InChI Identifier | InChI=1S/C25H34O8/c1-15-9-12-25(14-31-16(2)26)19(22(29)30-5)7-6-8-20(25)24(15,4)11-10-18-13-21(28)33-23(18)32-17(3)27/h7,13,15,20,23H,6,8-12,14H2,1-5H3/t15-,20-,23+,24+,25-/m1/s1 |
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| InChI Key | NRCPUYQCRMQAEF-WWPFOEDPSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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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| 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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