| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 06:28:47 UTC |
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| Updated at | 2022-04-29 06:28:48 UTC |
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| NP-MRD ID | NP0086111 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Tripterygiumine T |
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| Description | Tripterygiumine T is found in Tripterygium wilfordii . |
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| Structure | [H][C@@]12[C@@H](O)[C@@]34O[C@@]1(C)COC(=O)C1=CC=CN=C1CCC(C)(O)C(=O)O[C@@]([H])([C@H](O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)C2=O)[C@]4(C)O InChI=1S/C32H39NO16/c1-14(34)44-13-31-24(46-15(2)35)20(37)19-22(39)32(31)30(6,43)23(21(38)25(31)47-16(3)36)48-27(41)28(4,42)10-9-18-17(8-7-11-33-18)26(40)45-12-29(19,5)49-32/h7-8,11,19,21-25,38-39,42-43H,9-10,12-13H2,1-6H3/t19-,21+,22?,23+,24-,25+,28?,29+,30+,31-,32+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C32H39NO16 |
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| Average Mass | 693.6550 Da |
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| Monoisotopic Mass | 693.22688 Da |
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| IUPAC Name | [(1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-20,22-bis(acetyloxy)-15,19,25,26-tetrahydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-21-yl]methyl acetate |
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| Traditional Name | [(1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-20,22-bis(acetyloxy)-15,19,25,26-tetrahydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-21-yl]methyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12[C@@H](O)[C@@]34O[C@@]1(C)COC(=O)C1=CC=CN=C1CCC(C)(O)C(=O)O[C@@]([H])([C@H](O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)C2=O)[C@]4(C)O |
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| InChI Identifier | InChI=1S/C32H39NO16/c1-14(34)44-13-31-24(46-15(2)35)20(37)19-22(39)32(31)30(6,43)23(21(38)25(31)47-16(3)36)48-27(41)28(4,42)10-9-18-17(8-7-11-33-18)26(40)45-12-29(19,5)49-32/h7-8,11,19,21-25,38-39,42-43H,9-10,12-13H2,1-6H3/t19-,21+,22?,23+,24-,25+,28?,29+,30+,31-,32+/m1/s1 |
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| InChI Key | AQSFJJSFWJKPPH-DTBAZTFZSA-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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