| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:32:57 UTC |
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| Updated at | 2021-07-15 17:17:04 UTC |
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| NP-MRD ID | NP0014357 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Spirotryprostatin K |
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| Provided By | NPAtlas |
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| Description | Spirotryprostatin K is found in Aspergillus fumigatus. Spirotryprostatin K was first documented in 2015 (PMID: 26111169). Based on a literature review very few articles have been published on (3S,8aS)-3-{[(3S)-2,6-dihydroxy-3-(3-methylbut-2-en-1-yl)-3H-indol-3-yl]methyl}-1-hydroxy-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one. |
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| Structure | [H]OC1=C([H])C([H])=C2C(N([H])C(=O)[C@@]2(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])N([H])C(=O)[C@@]3([H])N(C2=O)C([H])([H])C([H])([H])C3([H])[H])=C1[H] InChI=1S/C21H25N3O4/c1-12(2)7-8-21(14-6-5-13(25)10-15(14)23-20(21)28)11-16-19(27)24-9-3-4-17(24)18(26)22-16/h5-7,10,16-17,25H,3-4,8-9,11H2,1-2H3,(H,22,26)(H,23,28)/t16-,17-,21-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H25N3O4 |
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| Average Mass | 383.4480 Da |
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| Monoisotopic Mass | 383.18451 Da |
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| IUPAC Name | (3S,8aS)-3-{[(3S)-6-hydroxy-3-(3-methylbut-2-en-1-yl)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-octahydropyrrolo[1,2-a]pyrazine-1,4-dione |
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| Traditional Name | (3S,8aS)-3-{[(3S)-6-hydroxy-3-(3-methylbut-2-en-1-yl)-2-oxo-1H-indol-3-yl]methyl}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CC[C@@]1(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)C(=O)NC2=CC(O)=CC=C12 |
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| InChI Identifier | InChI=1S/C21H25N3O4/c1-12(2)7-8-21(14-6-5-13(25)10-15(14)23-20(21)28)11-16-19(27)24-9-3-4-17(24)18(26)22-16/h5-7,10,16-17,25H,3-4,8-9,11H2,1-2H3,(H,22,26)(H,23,28)/t16-,17-,21-/m0/s1 |
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| InChI Key | VKKSVIBSKZGZJM-FIKGOQFSSA-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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