Record Information |
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Version | 1.0 |
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Created at | 2021-01-05 23:51:31 UTC |
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Updated at | 2021-07-15 17:18:12 UTC |
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NP-MRD ID | NP0014785 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pseudellone B |
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Provided By | NPAtlas |
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Description | Pseudellone B is found in Pseudallescheria and Pseudallescheria ellipsoidea. It was first documented in 2015 (PMID: 26452138). Based on a literature review very few articles have been published on (1R,6R,7S)-2,2'-dihydroxy-1,4-dimethyl-8-thia-3,4-diazaspiro[bicyclo[4.2.0]Octane-7,3'-indol]-2-en-5-one. |
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Structure | [H]N1C2=C([H])C([H])=C([H])C([H])=C2[C@]2(S[C@]3(C(=O)N([H])N(C(=O)[C@@]23[H])C([H])([H])[H])C([H])([H])[H])C1=O InChI=1S/C14H13N3O3S/c1-13-9(10(18)17(2)16-11(13)19)14(21-13)7-5-3-4-6-8(7)15-12(14)20/h3-6,9H,1-2H3,(H,15,20)(H,16,19)/t9-,13-,14-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C14H13N3O3S |
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Average Mass | 303.3400 Da |
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Monoisotopic Mass | 303.06776 Da |
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IUPAC Name | (1R,6R,7S)-1,4-dimethyl-1',2'-dihydro-8-thia-3,4-diazaspiro[bicyclo[4.2.0]octane-7,3'-indole]-2,2',5-trione |
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Traditional Name | (1R,6R,7S)-1,4-dimethyl-1'H-8-thia-3,4-diazaspiro[bicyclo[4.2.0]octane-7,3'-indole]-2,2',5-trione |
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CAS Registry Number | Not Available |
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SMILES | CN1NC(=O)[C@]2(C)S[C@]3([C@@H]2C1=O)C(=O)NC1=CC=CC=C31 |
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InChI Identifier | InChI=1S/C14H13N3O3S/c1-13-9(10(18)17(2)16-11(13)19)14(21-13)7-5-3-4-6-8(7)15-12(14)20/h3-6,9H,1-2H3,(H,15,20)(H,16,19)/t9-,13-,14-/m1/s1 |
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InChI Key | ZGYVKWFYQSKYHC-OWYVNGRQSA-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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