Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:38:19 UTC |
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Updated at | 2022-09-12 16:38:19 UTC |
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NP-MRD ID | NP0330866 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3bs,5ar,6s,6ar,10s,10as,10bs,11bs)-10-(acetyloxy)-6a-hydroxy-7,7,10a-trimethyl-4-oxo-3bh,5h,5ah,6h,8h,9h,10h,10bh,11h,11bh-acephenanthryleno[2,3-b]furan-6-yl acetate |
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Description | (3bs,5ar,6s,6ar,10s,10as,10bs,11bs)-10-(acetyloxy)-6a-hydroxy-7,7,10a-trimethyl-4-oxo-3bh,5h,5ah,6h,8h,9h,10h,10bh,11h,11bh-acephenanthryleno[2,3-b]furan-6-yl acetate is found in Guilandina bonduc. Based on a literature review very few articles have been published on (1S,8S,11R,12S,13R,17S,18S,19S)-17-(acetyloxy)-13-hydroxy-14,14,18-trimethyl-9-oxo-4-oxapentacyclo[9.7.1.0³,⁷.0⁸,¹⁹.0¹³,¹⁸]Nonadeca-3(7),5-dien-12-yl acetate. |
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Structure | CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@@H]3CC(=O)[C@H]4[C@H]3[C@H](CC3=C4C=CO3)[C@@]12C InChI=1S/C25H32O7/c1-12(26)31-19-6-8-23(3,4)25(29)22(32-13(2)27)15-10-17(28)21-14-7-9-30-18(14)11-16(20(15)21)24(19,25)5/h7,9,15-16,19-22,29H,6,8,10-11H2,1-5H3/t15-,16+,19+,20-,21+,22+,24+,25-/m1/s1 |
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Synonyms | Value | Source |
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(1S,8S,11R,12S,13R,17S,18S,19S)-17-(Acetyloxy)-13-hydroxy-14,14,18-trimethyl-9-oxo-4-oxapentacyclo[9.7.1.0,.0,.0,]nonadeca-3(7),5-dien-12-yl acetic acid | Generator |
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Chemical Formula | C25H32O7 |
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Average Mass | 444.5240 Da |
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Monoisotopic Mass | 444.21480 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@@H]3CC(=O)[C@H]4[C@H]3[C@H](CC3=C4C=CO3)[C@@]12C |
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InChI Identifier | InChI=1S/C25H32O7/c1-12(26)31-19-6-8-23(3,4)25(29)22(32-13(2)27)15-10-17(28)21-14-7-9-30-18(14)11-16(20(15)21)24(19,25)5/h7,9,15-16,19-22,29H,6,8,10-11H2,1-5H3/t15-,16+,19+,20-,21+,22+,24+,25-/m1/s1 |
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InChI Key | SIIXQBYEKXJFAK-BRFJAMOZSA-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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