| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 05:55:30 UTC |
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| Updated at | 2022-09-11 05:55:30 UTC |
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| NP-MRD ID | NP0310544 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r)-1-[(1s,2r,5s)-4-oxo-3-oxabicyclo[3.1.1]heptan-2-yl]-1-[(9r,13r,16s,17r)-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-16-yl]ethyl acetate |
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| Description | (1r)-1-[(1s,2r,5s)-4-oxo-3-oxabicyclo[3.1.1]heptan-2-yl]-1-[(9r,13r,16s,17r)-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-16-yl]ethyl acetate is found in Schisandra henryi. |
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| Structure | CC(=O)O[C@](C)([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)C=C1C=CC(=O)OC(C)(C)[C@@H]1CC3)[C@@H]1OC(=O)[C@@H]2C[C@H]1C2 InChI=1S/C32H42O6/c1-18(33)37-32(6,27-21-16-22(17-21)28(35)36-27)25-12-14-30(4)24-9-8-23-19(7-10-26(34)38-29(23,2)3)15-20(24)11-13-31(25,30)5/h7,10,15,21-23,25,27H,8-9,11-14,16-17H2,1-6H3/t21-,22+,23-,25+,27-,30+,31-,32-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C32H42O6 |
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| Average Mass | 522.6820 Da |
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| Monoisotopic Mass | 522.29814 Da |
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| IUPAC Name | (1R)-1-[(1s,2R,5S)-4-oxo-3-oxabicyclo[3.1.1]heptan-2-yl]-1-[(9R,13R,16S,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-16-yl]ethyl acetate |
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| Traditional Name | (1R)-1-[(1s,2R,5S)-4-oxo-3-oxabicyclo[3.1.1]heptan-2-yl]-1-[(9R,13R,16S,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-16-yl]ethyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@](C)([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)C=C1C=CC(=O)OC(C)(C)[C@@H]1CC3)[C@@H]1OC(=O)[C@@H]2C[C@H]1C2 |
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| InChI Identifier | InChI=1S/C32H42O6/c1-18(33)37-32(6,27-21-16-22(17-21)28(35)36-27)25-12-14-30(4)24-9-8-23-19(7-10-26(34)38-29(23,2)3)15-20(24)11-13-31(25,30)5/h7,10,15,21-23,25,27H,8-9,11-14,16-17H2,1-6H3/t21-,22+,23-,25+,27-,30+,31-,32-/m1/s1 |
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| InChI Key | XVPNHPJRBZKAFN-OHOIRTQUSA-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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