Record Information |
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Version | 1.0 |
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Created at | 2023-10-13 12:17:29 UTC |
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Updated at | 2024-04-19 09:56:58 UTC |
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NP-MRD ID | NP0331971 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Eremolatane I |
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Description | Based on a literature review very few articles have been published on (5R,8S)-4-hydroxy-8-[(2S)-7-methoxy-6-methyl-7-oxoheptan-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid. |
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Structure | [H][C@](C)(CCCC(C)C(=O)OC)[C@]1([H])CC[C@@H](C)C2=C1C=C(C=C2O)C(O)=O InChI=1S/C21H30O5/c1-12(6-5-7-14(3)21(25)26-4)16-9-8-13(2)19-17(16)10-15(20(23)24)11-18(19)22/h10-14,16,22H,5-9H2,1-4H3,(H,23,24)/t12-,13+,14?,16-/m0/s1 |
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Synonyms | Value | Source |
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(5R,8S)-4-Hydroxy-8-[(2S)-7-methoxy-6-methyl-7-oxoheptan-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate | Generator |
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Chemical Formula | C21H30O5 |
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Average Mass | 362.4660 Da |
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Monoisotopic Mass | 362.20932 Da |
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IUPAC Name | (5R,8S)-4-hydroxy-8-[(2S)-7-methoxy-6-methyl-7-oxoheptan-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid |
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Traditional Name | (5R,8S)-4-hydroxy-8-[(2S)-7-methoxy-6-methyl-7-oxoheptan-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](C)(CCCC(C)C(=O)OC)[C@]1([H])CC[C@@H](C)C2=C1C=C(C=C2O)C(O)=O |
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InChI Identifier | InChI=1S/C21H30O5/c1-12(6-5-7-14(3)21(25)26-4)16-9-8-13(2)19-17(16)10-15(20(23)24)11-18(19)22/h10-14,16,22H,5-9H2,1-4H3,(H,23,24)/t12-,13+,14?,16-/m0/s1 |
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InChI Key | OECIULCWWQFRHD-DXBFTMOHSA-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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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | zhaoyong1990224@gmail.com | Not Available | Not Available | 2023-10-13 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental) | zhaoyong1990224@gmail.com | Not Available | Not Available | 2023-10-13 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | zhaoyong1990224@gmail.com | Not Available | Not Available | 2023-10-13 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | zhaoyong1990224@gmail.com | Not Available | Not Available | 2023-10-13 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | zhaoyong1990224@gmail.com | Not Available | Not Available | 2023-10-13 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | zhaoyong1990224@gmail.com | Not Available | Not Available | 2023-10-13 | 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 | Not Available |
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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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