| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 06:27:28 UTC |
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| Updated at | 2022-04-29 06:27:28 UTC |
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| NP-MRD ID | NP0086083 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Triptersinine Z3 |
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| Description | Triptersinine Z3 is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on CHEMBL4176998. |
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| Structure | CC(=O)OC[C@@]12[C@H](CC[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@@H](O)[C@H]2O)OC(=O)\C=C\C1=CC=CC=C1 InChI=1S/C28H36O10/c1-16(29)35-15-27-19(37-20(31)12-11-18-9-7-6-8-10-18)13-14-26(5,34)28(27)24(36-17(2)30)21(22(32)23(27)33)25(3,4)38-28/h6-12,19,21-24,32-34H,13-15H2,1-5H3/b12-11+/t19-,21+,22+,23+,24+,26-,27-,28-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C28H36O10 |
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| Average Mass | 532.5860 Da |
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| Monoisotopic Mass | 532.23085 Da |
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| IUPAC Name | (1S,2S,5S,6R,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-2,7,8-trihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl (2E)-3-phenylprop-2-enoate |
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| Traditional Name | (1S,2S,5S,6R,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-2,7,8-trihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl (2E)-3-phenylprop-2-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OC[C@@]12[C@H](CC[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@@H](O)[C@H]2O)OC(=O)\C=C\C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C28H36O10/c1-16(29)35-15-27-19(37-20(31)12-11-18-9-7-6-8-10-18)13-14-26(5,34)28(27)24(36-17(2)30)21(22(32)23(27)33)25(3,4)38-28/h6-12,19,21-24,32-34H,13-15H2,1-5H3/b12-11+/t19-,21+,22+,23+,24+,26-,27-,28-/m0/s1 |
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| InChI Key | JOYIVDZWLMJEEX-OWSWQRFOSA-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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