| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 23:27:19 UTC |
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| Updated at | 2022-09-09 23:27:19 UTC |
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| NP-MRD ID | NP0292090 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-(9-hydroxy-2-oxo-octahydroquinolizin-4-yl)quinazolin-4-one |
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| Description | 3-(9-Hydroxy-2-oxo-octahydro-1H-quinolizin-4-yl)-3,4-dihydroquinazolin-4-one belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom. 3-(9-hydroxy-2-oxo-octahydroquinolizin-4-yl)quinazolin-4-one is found in Hydrangea chinensis. 3-(9-Hydroxy-2-oxo-octahydro-1H-quinolizin-4-yl)-3,4-dihydroquinazolin-4-one is a strong basic compound (based on its pKa). |
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| Structure | OC1CCCN2C1CC(=O)CC2N1C=NC2=CC=CC=C2C1=O InChI=1S/C17H19N3O3/c21-11-8-14-15(22)6-3-7-19(14)16(9-11)20-10-18-13-5-2-1-4-12(13)17(20)23/h1-2,4-5,10,14-16,22H,3,6-9H2 |
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| Synonyms | Not Available |
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| Chemical Formula | C17H19N3O3 |
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| Average Mass | 313.3570 Da |
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| Monoisotopic Mass | 313.14264 Da |
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| IUPAC Name | 3-(9-hydroxy-2-oxo-octahydro-1H-quinolizin-4-yl)-3,4-dihydroquinazolin-4-one |
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| Traditional Name | 3-(9-hydroxy-2-oxo-octahydroquinolizin-4-yl)quinazolin-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | OC1CCCN2C1CC(=O)CC2N1C=NC2=CC=CC=C2C1=O |
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| InChI Identifier | InChI=1S/C17H19N3O3/c21-11-8-14-15(22)6-3-7-19(14)16(9-11)20-10-18-13-5-2-1-4-12(13)17(20)23/h1-2,4-5,10,14-16,22H,3,6-9H2 |
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| InChI Key | AYAIVALJKWTZJV-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 quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Quinolizines |
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| Sub Class | Not Available |
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| Direct Parent | Quinolizines |
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| Alternative Parents | |
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| Substituents | - Quinazoline
- Quinolizidine
- Quinolizine
- Piperidinone
- Pyrimidone
- Piperidine
- Pyrimidine
- Benzenoid
- Heteroaromatic compound
- Secondary alcohol
- Lactam
- Ketone
- Cyclic ketone
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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