| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-06 01:46:24 UTC |
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| Updated at | 2021-07-15 17:24:02 UTC |
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| NP-MRD ID | NP0016915 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Scedapin E |
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| Provided By | NPAtlas |
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| Description | Scedapin E is found in Scedosporium and Scedosporium apiospermum. Based on a literature review very few articles have been published on Scedapin E. |
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| Structure | [H]O[C@]12O[C@@]3(C(=O)N([H])C4=C([H])C([H])=C([H])C([H])=C34)C([H])([H])[C@@]1([H])N1C(=O)C3=C([H])C([H])=C([H])C([H])=C3N=C1C(=O)C2(C([H])([H])[H])C([H])([H])[H] InChI=1S/C23H19N3O5/c1-21(2)17(27)18-24-14-9-5-3-7-12(14)19(28)26(18)16-11-22(31-23(16,21)30)13-8-4-6-10-15(13)25-20(22)29/h3-10,16,30H,11H2,1-2H3,(H,25,29)/t16-,22+,23+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C23H19N3O5 |
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| Average Mass | 417.4210 Da |
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| Monoisotopic Mass | 417.13247 Da |
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| IUPAC Name | (3S,11'R,15'R)-15'-hydroxy-16',16'-dimethyl-1,2-dihydro-14'-oxa-2',10'-diazaspiro[indole-3,13'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1',3',5',7'-tetraene-2,9',17'-trione |
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| Traditional Name | (3S,11'R,15'R)-15'-hydroxy-16',16'-dimethyl-1H-14'-oxa-2',10'-diazaspiro[indole-3,13'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1',3',5',7'-tetraene-2,9',17'-trione |
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| CAS Registry Number | Not Available |
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| SMILES | CC1(C)C(=O)C2=NC3=CC=CC=C3C(=O)N2[C@@H]2C[C@@]3(O[C@]12O)C(=O)NC1=CC=CC=C31 |
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| InChI Identifier | InChI=1S/C23H19N3O5/c1-21(2)17(27)18-24-14-9-5-3-7-12(14)19(28)26(18)16-11-22(31-23(16,21)30)13-8-4-6-10-15(13)25-20(22)29/h3-10,16,30H,11H2,1-2H3,(H,25,29)/t16-,22+,23+/m1/s1 |
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| InChI Key | BHSVORMFPXUPEG-XARZLDAJSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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