Record Information |
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Version | 1.0 |
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Created at | 2023-08-01 08:14:19 UTC |
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Updated at | 2024-04-19 09:50:13 UTC |
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NP-MRD ID | NP0331745 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3S,8S,9S,10R,11S,12S,13S,14R,17S)-Δ5-3β,8β,14β-trihydroxy-11α-O-tigloyl-12β-O-benzoylpregnane |
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Description | Not Available |
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Structure | [H][C@]12[C@H](OC(=O)C(\C)=C\C)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@H](CC[C@]3(O)[C@]1(O)CC=C1C[C@@H](O)CC[C@]21C)C(C)=O InChI=1S/C33H42O8/c1-6-19(2)28(36)40-25-26-30(4)15-13-23(35)18-22(30)12-16-32(26,38)33(39)17-14-24(20(3)34)31(33,5)27(25)41-29(37)21-10-8-7-9-11-21/h6-12,23-27,35,38-39H,13-18H2,1-5H3/b19-6+/t23-,24+,25-,26+,27+,30-,31-,32-,33+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H42O8 |
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Average Mass | 566.6910 Da |
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Monoisotopic Mass | 566.28797 Da |
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IUPAC Name | (1S,3aR,3bS,7S,9aR,9bS,10S,11S,11aS)-1-acetyl-3a,3b,7-trihydroxy-9a,11a-dimethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl benzoate |
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Traditional Name | (1S,3aR,3bS,7S,9aR,9bS,10S,11S,11aS)-1-acetyl-3a,3b,7-trihydroxy-9a,11a-dimethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1H,2H,3H,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-11-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12[C@H](OC(=O)C(\C)=C\C)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@H](CC[C@]3(O)[C@]1(O)CC=C1C[C@@H](O)CC[C@]21C)C(C)=O |
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InChI Identifier | InChI=1S/C33H42O8/c1-6-19(2)28(36)40-25-26-30(4)15-13-23(35)18-22(30)12-16-32(26,38)33(39)17-14-24(20(3)34)31(33,5)27(25)41-29(37)21-10-8-7-9-11-21/h6-12,23-27,35,38-39H,13-18H2,1-5H3/b19-6+/t23-,24+,25-,26+,27+,30-,31-,32-,33+/m0/s1 |
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InChI Key | KMCOFIXENCWEFY-YWEXSLKESA-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, 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 | [1H, ] 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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| 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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