Record Information |
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Version | 2.0 |
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Created at | 2022-04-28 15:12:12 UTC |
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Updated at | 2022-04-28 15:12:12 UTC |
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NP-MRD ID | NP0069893 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Fumiquinazoline A |
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Description | Fumiquinazoline A belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Fumiquinazoline A is found in Aspergillus fumigatus. Fumiquinazoline A was first documented in 2010 (PMID: 20804163). Based on a literature review a small amount of articles have been published on fumiquinazoline A (PMID: 21899262) (PMID: 28753224) (PMID: 25737146) (PMID: 20225828). |
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Structure | C[C@@H]1N[C@H]2N(C1=O)C1=C(C=CC=C1)[C@@]2(O)C[C@H]1N2C(=O)C3=CC=CC=C3N=C2[C@H](C)NC1=O InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/t12-,13-,18+,23-,24-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H23N5O4 |
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Average Mass | 445.4790 Da |
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Monoisotopic Mass | 445.17500 Da |
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IUPAC Name | (1S,4R)-4-{[(2S,9S,9aS)-9-hydroxy-2-methyl-3-oxo-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-9-yl]methyl}-1-methyl-1H,2H,3H,4H,6H-pyrazino[2,1-b]quinazoline-3,6-dione |
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Traditional Name | (1S,4R)-4-{[(2S,9S,9aS)-9-hydroxy-2-methyl-3-oxo-1H,2H,9aH-imidazo[1,2-a]indol-9-yl]methyl}-1-methyl-1H,2H,4H-pyrazino[2,1-b]quinazoline-3,6-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1N[C@H]2N(C1=O)C1=C(C=CC=C1)[C@@]2(O)C[C@H]1N2C(=O)C3=CC=CC=C3N=C2[C@H](C)NC1=O |
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InChI Identifier | InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/t12-,13-,18+,23-,24-/m0/s1 |
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InChI Key | DQQCCKFZJNINST-VCPZKGNQSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazanaphthalenes |
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Sub Class | Benzodiazines |
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Direct Parent | Quinazolines |
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Alternative Parents | |
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Substituents | - Alpha-amino acid or derivatives
- Quinazoline
- Indole or derivatives
- Pyrimidone
- Imidazolidinone
- Pyrimidine
- Benzenoid
- Heteroaromatic compound
- Tertiary carboxylic acid amide
- Tertiary alcohol
- Imidazolidine
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Lactam
- Secondary amine
- Azacycle
- Carboxylic acid derivative
- Secondary aliphatic amine
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxide
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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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