Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 12:39:48 UTC |
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Updated at | 2022-09-09 12:39:48 UTC |
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NP-MRD ID | NP0284786 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one |
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Description | 2-Hydroxycircumdatin C belongs to the class of organic compounds known as pyrimidodiazepines. Pyrimidodiazepines are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers. 4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one is found in Aspergillus ochraceus. It was first documented in 2019 (PMID: 31284571). Based on a literature review very few articles have been published on 2-Hydroxycircumdatin C. |
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Structure | CC1N=C(O)C2=CC(O)=C(O)C=C2N2C(=O)C3=CC=CC=C3N=C12 InChI=1S/C17H13N3O4/c1-8-15-19-11-5-3-2-4-9(11)17(24)20(15)12-7-14(22)13(21)6-10(12)16(23)18-8/h2-8,21-22H,1H3,(H,18,23) |
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Synonyms | Not Available |
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Chemical Formula | C17H13N3O4 |
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Average Mass | 323.3080 Da |
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Monoisotopic Mass | 323.09061 Da |
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IUPAC Name | 4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one |
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Traditional Name | 4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one |
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CAS Registry Number | Not Available |
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SMILES | CC1N=C(O)C2=CC(O)=C(O)C=C2N2C(=O)C3=CC=CC=C3N=C12 |
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InChI Identifier | InChI=1S/C17H13N3O4/c1-8-15-19-11-5-3-2-4-9(11)17(24)20(15)12-7-14(22)13(21)6-10(12)16(23)18-8/h2-8,21-22H,1H3,(H,18,23) |
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InChI Key | XLQDYOAHCASBGI-UHFFFAOYSA-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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Description | Belongs to the class of organic compounds known as pyrimidodiazepines. Pyrimidodiazepines are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrimidodiazepines |
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Sub Class | Not Available |
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Direct Parent | Pyrimidodiazepines |
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Alternative Parents | |
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Substituents | - Benzodiazepine
- 1,4-benzodiazepine
- Pyrimidodiazepine
- Diazanaphthalene
- Quinazoline
- 1-hydroxy-2-unsubstituted benzenoid
- Pyrimidone
- Pyrimidine
- Benzenoid
- Heteroaromatic compound
- Vinylogous amide
- Carboxamide group
- Lactam
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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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