Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 02:45:50 UTC |
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Updated at | 2022-09-12 02:45:50 UTC |
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NP-MRD ID | NP0323378 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,3r,4s,5r,6r,7r,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate |
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Description | [(1r,3r,4s,5r,6r,7r,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate is found in Euphorbia marginata. |
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Structure | C[C@@H]1C[C@@]23O[C@@]2(\C=C(C)\[C@@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]2[C@@H]([C@H](OC(C)=O)[C@@H](C)C3=O)[C@@]2(C)COC(=O)C2=CC=CN=C2)[C@H]1OC(C)=O InChI=1S/C39H43NO12/c1-20-16-39-34(50-25(6)43)21(2)17-38(39,52-39)33(44)22(3)31(49-24(5)42)28-29(37(28,7)19-47-35(45)27-14-11-15-40-18-27)32(30(20)48-23(4)41)51-36(46)26-12-9-8-10-13-26/h8-16,18,21-22,28-32,34H,17,19H2,1-7H3/b20-16+/t21-,22-,28+,29?,30-,31-,32+,34+,37-,38+,39+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C39H43NO12 |
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Average Mass | 717.7680 Da |
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Monoisotopic Mass | 717.27853 Da |
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IUPAC Name | [(1R,3R,4S,5R,6R,7R,8S,9R,10E,12S,13S,14R)-4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate |
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Traditional Name | [(1R,3R,4S,5R,6R,7R,8S,9R,10E,12S,13S,14R)-4,9,13-tris(acetyloxy)-8-(benzoyloxy)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-6-yl]methyl pyridine-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C[C@@]23O[C@@]2(\C=C(C)\[C@@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]2[C@@H]([C@H](OC(C)=O)[C@@H](C)C3=O)[C@@]2(C)COC(=O)C2=CC=CN=C2)[C@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C39H43NO12/c1-20-16-39-34(50-25(6)43)21(2)17-38(39,52-39)33(44)22(3)31(49-24(5)42)28-29(37(28,7)19-47-35(45)27-14-11-15-40-18-27)32(30(20)48-23(4)41)51-36(46)26-12-9-8-10-13-26/h8-16,18,21-22,28-32,34H,17,19H2,1-7H3/b20-16+/t21-,22-,28+,29?,30-,31-,32+,34+,37-,38+,39+/m1/s1 |
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InChI Key | ZUOLHGQLXMMZGR-ZSSFPGHHSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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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