| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 06:28:42 UTC |
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| Updated at | 2022-04-29 06:28:42 UTC |
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| NP-MRD ID | NP0086109 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Tripterygiumine R |
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| Description | Tripterygiumine R is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on (1S,2S,5S,6S,7S,9R,12S)-7-(benzoyloxy)-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl pyridine-3-carboxylate. |
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| Structure | CC1(C)O[C@]23[C@@H](O)[C@H]1C[C@H](OC(=O)C1=CC=CC=C1)[C@]2(C)[C@H](CC[C@]3(C)O)OC(=O)C1=CC=CN=C1 InChI=1S/C28H33NO7/c1-25(2)19-15-21(35-23(31)17-9-6-5-7-10-17)27(4)20(34-24(32)18-11-8-14-29-16-18)12-13-26(3,33)28(27,36-25)22(19)30/h5-11,14,16,19-22,30,33H,12-13,15H2,1-4H3/t19-,20+,21+,22+,26+,27+,28+/m1/s1 |
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| Synonyms | | Value | Source |
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| (1S,2S,5S,6S,7S,9R,12S)-7-(Benzoyloxy)-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0,]dodecan-5-yl pyridine-3-carboxylic acid | Generator |
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| Chemical Formula | C28H33NO7 |
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| Average Mass | 495.5720 Da |
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| Monoisotopic Mass | 495.22570 Da |
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| IUPAC Name | (1S,2S,5S,6S,7S,9R,12S)-7-(benzoyloxy)-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl pyridine-3-carboxylate |
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| Traditional Name | (1S,2S,5S,6S,7S,9R,12S)-7-(benzoyloxy)-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl pyridine-3-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | CC1(C)O[C@]23[C@@H](O)[C@H]1C[C@H](OC(=O)C1=CC=CC=C1)[C@]2(C)[C@H](CC[C@]3(C)O)OC(=O)C1=CC=CN=C1 |
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| InChI Identifier | InChI=1S/C28H33NO7/c1-25(2)19-15-21(35-23(31)17-9-6-5-7-10-17)27(4)20(34-24(32)18-11-8-14-29-16-18)12-13-26(3,33)28(27,36-25)22(19)30/h5-11,14,16,19-22,30,33H,12-13,15H2,1-4H3/t19-,20+,21+,22+,26+,27+,28+/m1/s1 |
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| InChI Key | ADWARFHDUYEPTA-OEIRDJFFSA-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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