| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-06 01:03:04 UTC |
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| Updated at | 2021-07-15 17:21:18 UTC |
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| NP-MRD ID | NP0015924 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Versiquinazoline C |
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| Provided By | NPAtlas |
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| Description | Versiquinazoline C is found in Aspergillus. Versiquinazoline C was first documented in 2019 (PMID: 29693414). Based on a literature review very few articles have been published on (1''S,9'S,9'aR,12''S)-16''-hydroxy-3',9'a-dihydro-1'H-dispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0²,¹¹.0⁴,⁹]Heptadecane]-4'',6'',8'',10'',16''-pentaene-3',3''-dione. |
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| Structure | [H]N1[C@]2([H])N(C(=O)C11C([H])([H])C1([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[C@]21O[C@]2([H])N([H])C(=O)[C@@]([H])(N3C(=O)C4=C([H])C([H])=C([H])C([H])=C4N=C23)C1([H])[H] InChI=1S/C24H19N5O4/c30-18-16-11-24(13-6-2-4-8-15(13)29-21(24)27-23(9-10-23)22(29)32)33-19(26-18)17-25-14-7-3-1-5-12(14)20(31)28(16)17/h1-8,16,19,21,27H,9-11H2,(H,26,30)/t16-,19-,21+,24-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C24H19N5O4 |
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| Average Mass | 441.4470 Da |
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| Monoisotopic Mass | 441.14370 Da |
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| IUPAC Name | (1''S,9'S,9'aR,12''S)-3',9'a-dihydro-1'H-dispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4'',6'',8'',10''-tetraene-3',3'',16''-trione |
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| Traditional Name | (1''S,9'S,9'aR,12''S)-1',9'a-dihydrodispiro[cyclopropane-1,2'-imidazo[1,2-a]indole-9',14''-[13]oxa-[2,10,17]triazatetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4'',6'',8'',10''-tetraene-3',3'',16''-trione |
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| CAS Registry Number | Not Available |
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| SMILES | O=C1N2[C@@H](NC11CC1)[C@]1(C[C@@H]3N4C(=O)C5=CC=CC=C5N=C4[C@@H](NC3=O)O1)C1=CC=CC=C21 |
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| InChI Identifier | InChI=1S/C24H19N5O4/c30-18-16-11-24(13-6-2-4-8-15(13)29-21(24)27-23(9-10-23)22(29)32)33-19(26-18)17-25-14-7-3-1-5-12(14)20(31)28(16)17/h1-8,16,19,21,27H,9-11H2,(H,26,30)/t16-,19-,21+,24-/m0/s1 |
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| InChI Key | HMOZULVKWBXSPA-MGUJFXTKSA-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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