Record Information |
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Version | 2.0 |
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Created at | 2024-11-07 16:00:38 UTC |
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Updated at | 2024-11-09 00:02:53 UTC |
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NP-MRD ID | NP0341949 |
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Natural Product DOI | https://doi.org/10.57994/3439 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Eremoxylarin J |
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Description | Eremoxylarin J was first documented in 2023 (PMID: 36892834). Based on a literature review very few articles have been published on Eremoxylarin J. |
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Structure | CCCCCCC\C=C\C=C\C(=O)O[C@H]1CC[C@@H](C(O)=O)[C@]2(C)C[C@H](C(=C)C=O)C(=O)C=C12 InChI=1S/C27H36O6/c1-4-5-6-7-8-9-10-11-12-13-25(30)33-24-15-14-21(26(31)32)27(3)17-20(19(2)18-28)23(29)16-22(24)27/h10-13,16,18,20-21,24H,2,4-9,14-15,17H2,1,3H3,(H,31,32)/b11-10+,13-12+/t20-,21+,24+,27+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H36O6 |
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Average Mass | 456.5790 Da |
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Monoisotopic Mass | 456.25119 Da |
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IUPAC Name | (1R,4S,7R,8aS)-4-[(2E,4E)-dodeca-2,4-dienoyloxy]-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylic acid |
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Traditional Name | (1R,4S,7R,8aS)-4-[(2E,4E)-dodeca-2,4-dienoyloxy]-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCC\C=C\C=C\C(=O)O[C@H]1CC[C@@H](C(O)=O)[C@]2(C)C[C@H](C(=C)C=O)C(=O)C=C12 |
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InChI Identifier | InChI=1S/C27H36O6/c1-4-5-6-7-8-9-10-11-12-13-25(30)33-24-15-14-21(26(31)32)27(3)17-20(19(2)18-28)23(29)16-22(24)27/h10-13,16,18,20-21,24H,2,4-9,14-15,17H2,1,3H3,(H,31,32)/b11-10+,13-12+/t20-,21+,24+,27+/m1/s1 |
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InChI Key | FATXZZWTISQHIU-ORPGPDFCSA-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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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | solenn.ferron@univ-rennes.fr | Université de Rennes | Alice Miral | 2024-11-07 | View Spectrum | TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | solenn.ferron@univ-rennes.fr | Université de Rennes | Alice Miral | 2024-11-07 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C6D6, experimental) | solenn.ferron@univ-rennes.fr | Université de Rennes | Alice Miral | 2024-11-07 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | solenn.ferron@univ-rennes.fr | Université de Rennes | Alice Miral | 2024-11-07 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | solenn.ferron@univ-rennes.fr | Université de Rennes | Alice Miral | 2024-11-07 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C6D6, experimental) | solenn.ferron@univ-rennes.fr | Université de Rennes | Alice Miral | 2024-11-07 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | solenn.ferron@univ-rennes.fr | Université de Rennes | Alice Miral | 2024-11-07 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C6D6, experimental) | solenn.ferron@univ-rennes.fr | Université de Rennes | Alice Miral | 2024-11-07 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C3D6O, experimental) | solenn.ferron@univ-rennes.fr | Université de Rennes | Alice Miral | 2024-11-07 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental) | solenn.ferron@univ-rennes.fr | Université de Rennes | Alice Miral | 2024-11-07 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 500, C3D6O, simulated) | solenn.ferron@univ-rennes.fr | Université de Rennes | Solenn | 2024-11-07 | View Spectrum |
| 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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