| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 06:27:30 UTC |
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| Updated at | 2022-04-29 06:27:30 UTC |
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| NP-MRD ID | NP0086084 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Triptersinine Z4 |
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| Description | Triptersinine Z4 is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on CHEMBL4167886. |
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| Structure | C[C@@H]1CC[C@H](OC(=O)C2=COC=C2)[C@@]2(COC(C)=O)[C@H](OC(=O)C3=CC=CN=C3)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C InChI=1S/C32H37NO12/c1-17-9-10-23(43-29(38)22-11-13-39-15-22)31(16-40-18(2)34)27(44-28(37)21-8-7-12-33-14-21)25(41-19(3)35)24-26(42-20(4)36)32(17,31)45-30(24,5)6/h7-8,11-15,17,23-27H,9-10,16H2,1-6H3/t17-,23+,24-,25-,26-,27-,31+,32-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C32H37NO12 |
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| Average Mass | 627.6430 Da |
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| Monoisotopic Mass | 627.23158 Da |
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| IUPAC Name | (1S,2R,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-(furan-3-carbonyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate |
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| Traditional Name | (1S,2R,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-(furan-3-carbonyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1CC[C@H](OC(=O)C2=COC=C2)[C@@]2(COC(C)=O)[C@H](OC(=O)C3=CC=CN=C3)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C |
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| InChI Identifier | InChI=1S/C32H37NO12/c1-17-9-10-23(43-29(38)22-11-13-39-15-22)31(16-40-18(2)34)27(44-28(37)21-8-7-12-33-14-21)25(41-19(3)35)24-26(42-20(4)36)32(17,31)45-30(24,5)6/h7-8,11-15,17,23-27H,9-10,16H2,1-6H3/t17-,23+,24-,25-,26-,27-,31+,32-/m1/s1 |
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| InChI Key | NQLKZYBDJHUVJQ-KJXAQABYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | 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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