Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 01:17:15 UTC |
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Updated at | 2022-09-10 01:17:16 UTC |
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NP-MRD ID | NP0293330 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,3r,5s,11s,13r,15r,17r,19s)-17-(furan-3-yl)-19-methyl-4,9,14,16-tetraoxahexacyclo[11.5.1.0¹,¹⁵.0²,¹¹.0³,⁵.0⁷,¹¹]nonadec-6-en-8-one |
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Description | (1r,2s,3r,5s,11s,13r,15r,17r,19s)-17-(furan-3-yl)-19-methyl-4,9,14,16-tetraoxahexacyclo[11.5.1.0¹,¹⁵.0²,¹¹.0³,⁵.0⁷,¹¹]nonadec-6-en-8-one is found in Salvia farinacea. |
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Structure | C[C@@H]1[C@H]2C[C@@]34COC(=O)C3=C[C@@H]3O[C@@H]3[C@@H]4[C@@]11C[C@@H](O[C@H]1O2)C1=COC=C1 InChI=1S/C20H20O6/c1-9-13-5-19-8-23-17(21)11(19)4-12-15(24-12)16(19)20(9)6-14(26-18(20)25-13)10-2-3-22-7-10/h2-4,7,9,12-16,18H,5-6,8H2,1H3/t9-,12+,13-,14-,15+,16+,18-,19-,20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H20O6 |
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Average Mass | 356.3740 Da |
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Monoisotopic Mass | 356.12599 Da |
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IUPAC Name | (1R,2S,3R,5S,11S,13R,15R,17R,19S)-17-(furan-3-yl)-19-methyl-4,9,14,16-tetraoxahexacyclo[11.5.1.0^{1,15}.0^{2,11}.0^{3,5}.0^{7,11}]nonadec-6-en-8-one |
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Traditional Name | (1R,2S,3R,5S,11S,13R,15R,17R,19S)-17-(furan-3-yl)-19-methyl-4,9,14,16-tetraoxahexacyclo[11.5.1.0^{1,15}.0^{2,11}.0^{3,5}.0^{7,11}]nonadec-6-en-8-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1[C@H]2C[C@@]34COC(=O)C3=C[C@@H]3O[C@@H]3[C@@H]4[C@@]11C[C@@H](O[C@H]1O2)C1=COC=C1 |
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InChI Identifier | InChI=1S/C20H20O6/c1-9-13-5-19-8-23-17(21)11(19)4-12-15(24-12)16(19)20(9)6-14(26-18(20)25-13)10-2-3-22-7-10/h2-4,7,9,12-16,18H,5-6,8H2,1H3/t9-,12+,13-,14-,15+,16+,18-,19-,20-/m1/s1 |
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InChI Key | CRALZLCKASXERO-WIQJRVQFSA-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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