Record Information |
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Version | 1.0 |
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Created at | 2024-03-21 14:06:17 UTC |
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Updated at | 2024-04-24 20:26:58 UTC |
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NP-MRD ID | NP0332695 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Anthoteibinene M |
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Description | Not Available |
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Structure | [H][C@]12CC(C)=CC(=O)C1=C(CC[C@@H]2C(C)C)C(O)=O InChI=1S/C15H20O3/c1-8(2)10-4-5-11(15(17)18)14-12(10)6-9(3)7-13(14)16/h7-8,10,12H,4-6H2,1-3H3,(H,17,18)/t10-,12-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O3 |
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Average Mass | 248.3220 Da |
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Monoisotopic Mass | 248.14124 Da |
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IUPAC Name | (4R,4aR)-6-methyl-8-oxo-4-(propan-2-yl)-2,3,4,4a,5,8-hexahydronaphthalene-1-carboxylic acid |
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Traditional Name | (4R,4aR)-4-isopropyl-6-methyl-8-oxo-3,4,4a,5-tetrahydro-2H-naphthalene-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12CC(C)=CC(=O)C1=C(CC[C@@H]2C(C)C)C(O)=O |
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InChI Identifier | InChI=1S/C15H20O3/c1-8(2)10-4-5-11(15(17)18)14-12(10)6-9(3)7-13(14)16/h7-8,10,12H,4-6H2,1-3H3,(H,17,18)/t10-,12-/m1/s1 |
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InChI Key | JCLFGFQYLVLFIL-ZYHUDNBSSA-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | Not Available | University of South Florida | Bill J. Baker | 2024-03-21 | View Spectrum | FAILED_TO_DETECT NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | Not Available | University of South Florida | Bill J. Baker | 2024-03-21 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | Not Available | University of South Florida | Bill J. Baker | 2024-03-21 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | Not Available | University of South Florida | Bill J. Baker | 2024-03-21 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | Not Available | University of South Florida | Bill J. Baker | 2024-03-21 | View Spectrum | 1D_ NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | Not Available | University of South Florida | Bill J. Baker | 2024-03-21 | 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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