Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:47:30 UTC |
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Updated at | 2022-09-12 16:47:31 UTC |
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NP-MRD ID | NP0330946 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,3r,4r,7s,9r,10s,11s,14s)-3-(acetyloxy)-2,10,11-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl (2e)-3-phenylprop-2-enoate |
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Description | (1s,2r,3r,4r,7s,9r,10s,11s,14s)-3-(acetyloxy)-2,10,11-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl (2e)-3-phenylprop-2-enoate is found in Taxus baccata. Based on a literature review very few articles have been published on (1S,2R,3R,4R,7S,9R,10S,11S,14S)-3-(acetyloxy)-2,10,11-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]Pentadecan-7-yl (2E)-3-phenylprop-2-enoate. |
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Structure | C[C@@H]1C(=O)C[C@@]2(O)[C@@H](O)[C@]34C(=C)[C@H](CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](O)[C@@]14C2(C)C)OC(=O)\C=C\C1=CC=CC=C1 InChI=1S/C31H38O8/c1-17-21(33)16-29(37)26(36)31-18(2)22(39-23(34)13-12-20-10-8-7-9-11-20)14-15-28(31,6)25(38-19(3)32)24(35)30(17,31)27(29,4)5/h7-13,17,22,24-26,35-37H,2,14-16H2,1,3-6H3/b13-12+/t17-,22+,24+,25+,26-,28+,29-,30-,31-/m1/s1 |
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Synonyms | Value | Source |
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(1S,2R,3R,4R,7S,9R,10S,11S,14S)-3-(Acetyloxy)-2,10,11-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0,.0,]pentadecan-7-yl (2E)-3-phenylprop-2-enoic acid | Generator |
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Chemical Formula | C31H38O8 |
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Average Mass | 538.6370 Da |
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Monoisotopic Mass | 538.25667 Da |
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IUPAC Name | (1S,2R,3R,4R,7S,9R,10S,11S,14S)-3-(acetyloxy)-2,10,11-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl (2E)-3-phenylprop-2-enoate |
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Traditional Name | (1S,2R,3R,4R,7S,9R,10S,11S,14S)-3-(acetyloxy)-2,10,11-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl (2E)-3-phenylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C(=O)C[C@@]2(O)[C@@H](O)[C@]34C(=C)[C@H](CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](O)[C@@]14C2(C)C)OC(=O)\C=C\C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C31H38O8/c1-17-21(33)16-29(37)26(36)31-18(2)22(39-23(34)13-12-20-10-8-7-9-11-20)14-15-28(31,6)25(38-19(3)32)24(35)30(17,31)27(29,4)5/h7-13,17,22,24-26,35-37H,2,14-16H2,1,3-6H3/b13-12+/t17-,22+,24+,25+,26-,28+,29-,30-,31-/m1/s1 |
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InChI Key | BTASCTDNNBFHIV-VJRXAMHISA-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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