| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 03:24:49 UTC |
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| Updated at | 2022-09-06 03:24:49 UTC |
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| NP-MRD ID | NP0224861 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,10s,13r,14r,15e,20s,22s)-15-ethylidene-10-methoxy-11-oxa-8,17-diazahexacyclo[12.5.2.1¹,⁸.0²,⁷.0¹⁷,²⁰.0¹³,²²]docosa-2,4,6-trien-9-one |
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| Description | (1r,10s,13r,14r,15e,20s,22s)-15-ethylidene-10-methoxy-11-oxa-8,17-diazahexacyclo[12.5.2.1¹,⁸.0²,⁷.0¹⁷,²⁰.0¹³,²²]docosa-2,4,6-trien-9-one is found in Strychnos henningsii. |
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| Structure | CO[C@H]1OC[C@H]2[C@@H]3N(C4=CC=CC=C4[C@@]33CCN4C\C(=C\C)[C@@H]2C[C@@H]34)C1=O InChI=1S/C22H26N2O3/c1-3-13-11-23-9-8-22-16-6-4-5-7-17(16)24-19(22)15(14(13)10-18(22)23)12-27-21(26-2)20(24)25/h3-7,14-15,18-19,21H,8-12H2,1-2H3/b13-3-/t14-,15+,18-,19-,21-,22+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C22H26N2O3 |
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| Average Mass | 366.4610 Da |
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| Monoisotopic Mass | 366.19434 Da |
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| IUPAC Name | (1R,10S,13R,14R,15E,20S,22S)-15-ethylidene-10-methoxy-11-oxa-8,17-diazahexacyclo[12.5.2.1^{1,8}.0^{2,7}.0^{17,20}.0^{13,22}]docosa-2,4,6-trien-9-one |
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| Traditional Name | (1R,10S,13R,14R,15E,20S,22S)-15-ethylidene-10-methoxy-11-oxa-8,17-diazahexacyclo[12.5.2.1^{1,8}.0^{2,7}.0^{17,20}.0^{13,22}]docosa-2,4,6-trien-9-one |
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| CAS Registry Number | Not Available |
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| SMILES | CO[C@H]1OC[C@H]2[C@@H]3N(C4=CC=CC=C4[C@@]33CCN4C\C(=C\C)[C@@H]2C[C@@H]34)C1=O |
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| InChI Identifier | InChI=1S/C22H26N2O3/c1-3-13-11-23-9-8-22-16-6-4-5-7-17(16)24-19(22)15(14(13)10-18(22)23)12-27-21(26-2)20(24)25/h3-7,14-15,18-19,21H,8-12H2,1-2H3/b13-3-/t14-,15+,18-,19-,21-,22+/m0/s1 |
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| InChI Key | IMOHOYNAXXYHHX-QLBKFUMISA-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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