Record Information |
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Version | 1.0 |
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Created at | 2023-08-01 08:36:11 UTC |
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Updated at | 2024-05-09 01:52:14 UTC |
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NP-MRD ID | NP0331752 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 12β-O-2-methylbutyryltenacigenin D |
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Description | Not Available |
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Structure | [H][C@@](C)(CC)C(=O)O[C@H]1[C@H]2O[C@]3(C)O[C@@]4(CC=C5C[C@@H](O)CC[C@]5(C)[C@@]24[H])[C@@]2(O)CC[C@@H]3[C@@]12C InChI=1S/C26H38O6/c1-6-14(2)21(28)30-20-18-19-22(3)10-8-16(27)13-15(22)7-11-25(19)26(29)12-9-17(23(20,26)4)24(5,31-18)32-25/h7,14,16-20,27,29H,6,8-13H2,1-5H3/t14-,16+,17-,18+,19-,20+,22+,23+,24-,25-,26-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H38O6 |
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Average Mass | 446.5840 Da |
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Monoisotopic Mass | 446.26684 Da |
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IUPAC Name | (1S,2S,3R,6S,11R,13R,14R,17R,18S,19R)-6,17-dihydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.0^{2,11}.0^{3,8}.0^{11,17}.0^{14,18}]icos-8-en-19-yl (2R)-2-methylbutanoate |
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Traditional Name | (1S,2S,3R,6S,11R,13R,14R,17R,18S,19R)-6,17-dihydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.0^{2,11}.0^{3,8}.0^{11,17}.0^{14,18}]icos-8-en-19-yl (2R)-2-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](C)(CC)C(=O)O[C@H]1[C@H]2O[C@]3(C)O[C@@]4(CC=C5C[C@@H](O)CC[C@]5(C)[C@@]24[H])[C@@]2(O)CC[C@@H]3[C@@]12C |
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InChI Identifier | InChI=1S/C26H38O6/c1-6-14(2)21(28)30-20-18-19-22(3)10-8-16(27)13-15(22)7-11-25(19)26(29)12-9-17(23(20,26)4)24(5,31-18)32-25/h7,14,16-20,27,29H,6,8-13H2,1-5H3/t14-,16+,17-,18+,19-,20+,22+,23+,24-,25-,26-/m1/s1 |
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InChI Key | PJHQSVUVQVXBMR-GTEJTENOSA-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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1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | xht8710@163.com | Not Available | Not Available | 2024-05-09 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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, 400, CDCl3, simulated) | Not Available | Not Available | Not Available | 2024-05-09 | 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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