Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:21:09 UTC |
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Updated at | 2022-09-06 22:21:10 UTC |
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NP-MRD ID | NP0238873 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-(6-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1h-2-benzopyran-1-yl)-4h-pyrrolizino[1,2-b]quinoline-9,10-dione |
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Description | 1-(6-Hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1H-2-benzopyran-1-yl)-4H,9H,10H-pyrrolizino[1,2-b]quinoline-9,10-dione 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. 1-(6-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1h-2-benzopyran-1-yl)-4h-pyrrolizino[1,2-b]quinoline-9,10-dione is found in Penicillium citrinum. Based on a literature review very few articles have been published on 1-(6-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1H-2-benzopyran-1-yl)-4H,9H,10H-pyrrolizino[1,2-b]quinoline-9,10-dione. |
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Structure | COC1=CC(O)=C(C)C2=C1C(OC(C)C2)C1=CC=C2N1C(=O)C1=C2NC2=CC=CC=C2C1=O InChI=1S/C26H22N2O5/c1-12-10-15-13(2)19(29)11-20(32-3)21(15)25(33-12)18-9-8-17-23-22(26(31)28(17)18)24(30)14-6-4-5-7-16(14)27-23/h4-9,11-12,25,29H,10H2,1-3H3,(H,27,30) |
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Synonyms | Not Available |
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Chemical Formula | C26H22N2O5 |
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Average Mass | 442.4710 Da |
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Monoisotopic Mass | 442.15287 Da |
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IUPAC Name | 1-(6-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1H-2-benzopyran-1-yl)-4H,9H,10H-pyrrolizino[1,2-b]quinoline-9,10-dione |
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Traditional Name | 1-(6-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1H-2-benzopyran-1-yl)-4H-pyrrolizino[1,2-b]quinoline-9,10-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=C(C)C2=C1C(OC(C)C2)C1=CC=C2N1C(=O)C1=C2NC2=CC=CC=C2C1=O |
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InChI Identifier | InChI=1S/C26H22N2O5/c1-12-10-15-13(2)19(29)11-20(32-3)21(15)25(33-12)18-9-8-17-23-22(26(31)28(17)18)24(30)14-6-4-5-7-16(14)27-23/h4-9,11-12,25,29H,10H2,1-3H3,(H,27,30) |
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InChI Key | YMMHCLHJARLKFK-UHFFFAOYSA-N |
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Experimental Spectra |
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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, 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 |
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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 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
- Benzopyran
- Isochromane
- Dihydroquinoline
- 2-benzopyran
- Anisole
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Substituted pyrrole
- Pyridine
- Heteroaromatic compound
- Vinylogous amide
- Pyrrole
- Lactam
- Oxacycle
- Dialkyl ether
- Ether
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen 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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