Record Information |
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Version | 1.0 |
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Created at | 2023-08-01 08:04:42 UTC |
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Updated at | 2024-05-09 01:52:19 UTC |
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NP-MRD ID | NP0331743 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Tenaciside N |
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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@@]33O[C@@]13CC=C1C[C@H](CC[C@]21C)O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1)C(C)=O InChI=1S/C47H64O14/c1-10-24(2)41(51)58-38-39-44(6)19-17-30(57-33-23-32(53-8)36(27(5)55-33)59-43-35(50)37(54-9)34(49)26(4)56-43)22-29(44)16-20-46(39)47(61-46)21-18-31(25(3)48)45(47,7)40(38)60-42(52)28-14-12-11-13-15-28/h10-16,26-27,30-40,43,49-50H,17-23H2,1-9H3/b24-10+/t26-,27-,30+,31-,32-,33+,34-,35-,36-,37-,38+,39-,40-,43+,44+,45+,46+,47-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C47H64O14 |
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Average Mass | 853.0150 Da |
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Monoisotopic Mass | 852.42961 Da |
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IUPAC Name | (1S,3R,6S,7S,8S,9S,10S,11R,14S)-6-acetyl-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadec-16-en-8-yl benzoate |
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Traditional Name | (1S,3R,6S,7S,8S,9S,10S,11R,14S)-6-acetyl-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadec-16-en-8-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@@]33O[C@@]13CC=C1C[C@H](CC[C@]21C)O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1)C(C)=O |
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InChI Identifier | InChI=1S/C47H64O14/c1-10-24(2)41(51)58-38-39-44(6)19-17-30(57-33-23-32(53-8)36(27(5)55-33)59-43-35(50)37(54-9)34(49)26(4)56-43)22-29(44)16-20-46(39)47(61-46)21-18-31(25(3)48)45(47,7)40(38)60-42(52)28-14-12-11-13-15-28/h10-16,26-27,30-40,43,49-50H,17-23H2,1-9H3/b24-10+/t26-,27-,30+,31-,32-,33+,34-,35-,36-,37-,38+,39-,40-,43+,44+,45+,46+,47-/m1/s1 |
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InChI Key | ZOCSIBJMBLRWOF-BTSSGHGXSA-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, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2024-05-09 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2024-05-09 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, 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, CD3OD, 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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