| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 00:35:55 UTC |
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| Updated at | 2022-09-04 00:35:55 UTC |
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| NP-MRD ID | NP0185246 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1e,5r,11s,12s,15s)-4-ethyl-11,15-dihydroxy-12-methoxy-5-methyl-13-oxa-4-azatricyclo[10.2.1.0²,⁵]pentadec-1-en-3-one |
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| Description | (1e,5r,11s,12s,15s)-4-ethyl-11,15-dihydroxy-12-methoxy-5-methyl-13-oxa-4-azatricyclo[10.2.1.0²,⁵]pentadec-1-en-3-one is found in Cirsium arvense. |
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| Structure | CCN1C(=O)C2=C3CO[C@](OC)([C@H]3O)[C@@H](O)CCCCC[C@@]12C InChI=1S/C17H27NO5/c1-4-18-15(21)13-11-10-23-17(22-3,14(11)20)12(19)8-6-5-7-9-16(13,18)2/h12,14,19-20H,4-10H2,1-3H3/b13-11+/t12-,14-,16+,17-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C17H27NO5 |
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| Average Mass | 325.4050 Da |
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| Monoisotopic Mass | 325.18892 Da |
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| IUPAC Name | (5R,11S,12S,15S)-4-ethyl-11,15-dihydroxy-12-methoxy-5-methyl-13-oxa-4-azatricyclo[10.2.1.0^{2,5}]pentadec-1-en-3-one |
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| Traditional Name | (5R,11S,12S,15S)-4-ethyl-11,15-dihydroxy-12-methoxy-5-methyl-13-oxa-4-azatricyclo[10.2.1.0^{2,5}]pentadec-1-en-3-one |
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| CAS Registry Number | Not Available |
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| SMILES | CCN1C(=O)C2=C3CO[C@](OC)([C@H]3O)[C@@H](O)CCCCC[C@@]12C |
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| InChI Identifier | InChI=1S/C17H27NO5/c1-4-18-15(21)13-11-10-23-17(22-3,14(11)20)12(19)8-6-5-7-9-16(13,18)2/h12,14,19-20H,4-10H2,1-3H3/b13-11+/t12-,14-,16+,17-/m0/s1 |
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| InChI Key | SJSPSHPVPXPTPG-IZSQYPFBSA-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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