| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 06:27:19 UTC |
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| Updated at | 2022-04-29 06:27:20 UTC |
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| NP-MRD ID | NP0086080 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Triptersinine Y |
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| Description | Triptersinine Y is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on (1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-2,8-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl furan-2-carboxylate. |
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| Structure | CC(=O)O[C@@H]1[C@H]2[C@@H](O)[C@@H](OC(=O)C3=CC=CO3)[C@]3(CO)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(=O)\C=C\C1=CC=CC=C1 InChI=1S/C31H36O11/c1-18(33)39-25-23-24(35)26(41-27(36)20-11-8-16-38-20)30(17-32)21(40-22(34)13-12-19-9-6-5-7-10-19)14-15-29(4,37)31(25,30)42-28(23,2)3/h5-13,16,21,23-26,32,35,37H,14-15,17H2,1-4H3/b13-12+/t21-,23+,24+,25+,26+,29-,30-,31-/m0/s1 |
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| Synonyms | | Value | Source |
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| (1S,2S,5S,6S,7S,8R,9R,12R)-12-(Acetyloxy)-2,8-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0,]dodecan-7-yl furan-2-carboxylic acid | Generator |
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| Chemical Formula | C31H36O11 |
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| Average Mass | 584.6180 Da |
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| Monoisotopic Mass | 584.22576 Da |
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| IUPAC Name | (1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-2,8-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-2-carboxylate |
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| Traditional Name | (1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-2,8-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-2-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@@H]1[C@H]2[C@@H](O)[C@@H](OC(=O)C3=CC=CO3)[C@]3(CO)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(=O)\C=C\C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C31H36O11/c1-18(33)39-25-23-24(35)26(41-27(36)20-11-8-16-38-20)30(17-32)21(40-22(34)13-12-19-9-6-5-7-10-19)14-15-29(4,37)31(25,30)42-28(23,2)3/h5-13,16,21,23-26,32,35,37H,14-15,17H2,1-4H3/b13-12+/t21-,23+,24+,25+,26+,29-,30-,31-/m0/s1 |
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| InChI Key | ZXGZXWDWBFTBMT-QNXIGQAHSA-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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