| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 06:29:14 UTC |
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| Updated at | 2022-04-29 06:29:14 UTC |
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| NP-MRD ID | NP0086120 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Triptregeline E |
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| Description | Triptregeline E is found in Tripterygium regelii. Based on a literature review very few articles have been published on (1S,2S,5S,6S,7S,8R,9S,12R)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-5-(furan-3-carbonyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-8-yl pyridine-3-carboxylate. |
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| Structure | CC(=O)OC[C@@]12[C@H](CC[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1O)[C@@H](OC(=O)C1=CN=CC=C1)[C@H]2OC(=O)C1=CC=CC=C1)OC(=O)C1=COC=C1 InChI=1S/C35H37NO12/c1-20(37)44-19-34-24(45-31(41)23-13-16-43-18-23)12-14-33(4,42)35(34)27(38)25(32(2,3)48-35)26(46-30(40)22-11-8-15-36-17-22)28(34)47-29(39)21-9-6-5-7-10-21/h5-11,13,15-18,24-28,38,42H,12,14,19H2,1-4H3/t24-,25+,26+,27+,28+,33-,34-,35-/m0/s1 |
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| Synonyms | | Value | Source |
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| (1S,2S,5S,6S,7S,8R,9S,12R)-6-[(Acetyloxy)methyl]-7-(benzoyloxy)-5-(furan-3-carbonyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0,]dodecan-8-yl pyridine-3-carboxylic acid | Generator |
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| Chemical Formula | C35H37NO12 |
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| Average Mass | 663.6760 Da |
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| Monoisotopic Mass | 663.23158 Da |
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| IUPAC Name | (1S,2S,5S,6S,7S,8R,9S,12R)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-5-(furan-3-carbonyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl pyridine-3-carboxylate |
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| Traditional Name | (1S,2S,5S,6S,7S,8R,9S,12R)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-5-(furan-3-carbonyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl pyridine-3-carboxylate |
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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]1O)[C@@H](OC(=O)C1=CN=CC=C1)[C@H]2OC(=O)C1=CC=CC=C1)OC(=O)C1=COC=C1 |
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| InChI Identifier | InChI=1S/C35H37NO12/c1-20(37)44-19-34-24(45-31(41)23-13-16-43-18-23)12-14-33(4,42)35(34)27(38)25(32(2,3)48-35)26(46-30(40)22-11-8-15-36-17-22)28(34)47-29(39)21-9-6-5-7-10-21/h5-11,13,15-18,24-28,38,42H,12,14,19H2,1-4H3/t24-,25+,26+,27+,28+,33-,34-,35-/m0/s1 |
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| InChI Key | OGTNGKCNTWSVLR-ZKJURUQPSA-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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