Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:41:06 UTC |
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Updated at | 2021-06-29 23:50:40 UTC |
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NP-MRD ID | NP0025607 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Quinolactacin A1 |
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Provided By | JEOL Database |
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Description | Quinolactacin A1 belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. Quinolactacin A1 is found in Penicillium citrinum. It was first documented in 2001 (PMID: 11776439). Based on a literature review a small amount of articles have been published on Quinolactacin A1 (PMID: 16604219) (PMID: 24868856). |
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Structure | [H]N1C(=O)C2=C(N(C3=C(C([H])=C([H])C([H])=C3[H])C2=O)C([H])([H])[H])[C@]1([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20)/t9-,13+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H18N2O2 |
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Average Mass | 270.3320 Da |
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Monoisotopic Mass | 270.13683 Da |
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IUPAC Name | (3S)-3-[(2R)-butan-2-yl]-4-methyl-1H,2H,3H,4H,9H-pyrrolo[3,4-b]quinoline-1,9-dione |
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Traditional Name | (3S)-3-[(2R)-butan-2-yl]-4-methyl-2H,3H-pyrrolo[3,4-b]quinoline-1,9-dione |
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CAS Registry Number | Not Available |
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SMILES | [H]N1C(=O)C2=C(N(C3=C(C([H])=C([H])C([H])=C3[H])C2=O)C([H])([H])[H])[C@]1([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20)/t9-,13+/m1/s1 |
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InChI Key | FLHQAMWKNPOTDV-RNCFNFMXSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Penicillium citrinum | JEOL database | - Kim, W.-G., et al, J. Antibiotics 54, 831 (2001)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Pyrroloquinolines |
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Direct Parent | Pyrroloquinolines |
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Alternative Parents | |
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Substituents | - Pyrroloquinoline
- Dihydroquinolone
- Dihydroquinoline
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Vinylogous amide
- Secondary carboxylic acid amide
- Lactam
- Carboxamide group
- Carboxylic acid derivative
- Azacycle
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- 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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