Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 23:03:17 UTC |
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Updated at | 2021-06-30 00:15:19 UTC |
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NP-MRD ID | NP0041036 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | pre-schisanartanin J |
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Provided By | JEOL Database |
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Description | pre-schisanartanin J is found in Schisandra sphenanthera. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on 1,1,7-Trimethyl-3aalpha,9beta,10alpha-trihydroxy-7alpha,8alpha-[(1R,2S,3S)-2-methyl-3-hydroxy-3-[4-methyl-5-oxo-2,5-dihydrofuran-2alpha-yl]propylidene]-3a,4,5,6,7,8,9,10,10abeta,11,12,12aalpha-dodecahydro-3H-4aalpha,9-epoxy-1H-2-oxacycloocta[f]azulene-3alpha-acetic acid 3,3a-lactone (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454). |
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Structure | [H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@]1([H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]13O[C@]2(O[H])[C@]([H])(O[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(O[C@]2([H])C([H])([H])C(=O)O[C@]12C3([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H] InChI=1S/C29H40O9/c1-13-10-16(35-24(13)33)21(31)14(2)20-22-26(20,5)8-9-27-12-28-17(7-6-15(27)23(32)29(22,34)38-27)25(3,4)36-18(28)11-19(30)37-28/h10,14-18,20-23,31-32,34H,6-9,11-12H2,1-5H3/t14-,15-,16-,17-,18+,20+,21-,22-,23+,26+,27-,28+,29-/m0/s1 |
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Synonyms | Value | Source |
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1,1,7-Trimethyl-3aalpha,9b,10a-trihydroxy-7a,8a-[(1R,2S,3S)-2-methyl-3-hydroxy-3-[4-methyl-5-oxo-2,5-dihydrofuran-2a-yl]propylidene]-3a,4,5,6,7,8,9,10,10abeta,11,12,12aalpha-dodecahydro-3H-4aalpha,9-epoxy-1H-2-oxacycloocta[F]azulene-3a-acetate 3,3a-lactone | Generator | 1,1,7-Trimethyl-3aalpha,9b,10a-trihydroxy-7a,8a-[(1R,2S,3S)-2-methyl-3-hydroxy-3-[4-methyl-5-oxo-2,5-dihydrofuran-2a-yl]propylidene]-3a,4,5,6,7,8,9,10,10abeta,11,12,12aalpha-dodecahydro-3H-4aalpha,9-epoxy-1H-2-oxacycloocta[F]azulene-3a-acetic acid 3,3a-lactone | Generator | 1,1,7-Trimethyl-3aalpha,9beta,10alpha-trihydroxy-7alpha,8alpha-[(1R,2S,3S)-2-methyl-3-hydroxy-3-[4-methyl-5-oxo-2,5-dihydrofuran-2alpha-yl]propylidene]-3a,4,5,6,7,8,9,10,10abeta,11,12,12aalpha-dodecahydro-3H-4aalpha,9-epoxy-1H-2-oxacycloocta[F]azulene-3alpha-acetate 3,3a-lactone | Generator | 1,1,7-Trimethyl-3aalpha,9β,10α-trihydroxy-7α,8α-[(1R,2S,3S)-2-methyl-3-hydroxy-3-[4-methyl-5-oxo-2,5-dihydrofuran-2α-yl]propylidene]-3a,4,5,6,7,8,9,10,10abeta,11,12,12aalpha-dodecahydro-3H-4aalpha,9-epoxy-1H-2-oxacycloocta[F]azulene-3α-acetate 3,3a-lactone | Generator | 1,1,7-Trimethyl-3aalpha,9β,10α-trihydroxy-7α,8α-[(1R,2S,3S)-2-methyl-3-hydroxy-3-[4-methyl-5-oxo-2,5-dihydrofuran-2α-yl]propylidene]-3a,4,5,6,7,8,9,10,10abeta,11,12,12aalpha-dodecahydro-3H-4aalpha,9-epoxy-1H-2-oxacycloocta[F]azulene-3α-acetic acid 3,3a-lactone | Generator |
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Chemical Formula | C29H40O9 |
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Average Mass | 532.6300 Da |
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Monoisotopic Mass | 532.26723 Da |
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IUPAC Name | (1S,3R,7R,10S,13S,14R,15S,16S,17R,18R)-14,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosan-5-one |
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Traditional Name | (1S,3R,7R,10S,13S,14R,15S,16S,17R,18R)-14,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosan-5-one |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@]1([H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]13O[C@]2(O[H])[C@]([H])(O[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(O[C@]2([H])C([H])([H])C(=O)O[C@]12C3([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C29H40O9/c1-13-10-16(35-24(13)33)21(31)14(2)20-22-26(20,5)8-9-27-12-28-17(7-6-15(27)23(32)29(22,34)38-27)25(3,4)36-18(28)11-19(30)37-28/h10,14-18,20-23,31-32,34H,6-9,11-12H2,1-5H3/t14-,15-,16-,17-,18+,20+,21-,22-,23+,26+,27-,28+,29-/m0/s1 |
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InChI Key | ZLYYRQGRTFBEPU-HZKXOOTJSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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