| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 12:38:21 UTC |
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| Updated at | 2022-09-04 12:38:22 UTC |
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| NP-MRD ID | NP0194884 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (4r)-4-hydroxy-4-(2-hydroxy-4,7,8-trimethoxyquinolin-3-yl)butan-2-one |
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| Description | (4R)-4-hydroxy-4-(2-hydroxy-4,7,8-trimethoxyquinolin-3-yl)butan-2-one belongs to the class of organic compounds known as quinolones and derivatives. Quinolones and derivatives are compounds containing a quinoline moiety which bears a ketone group. (4r)-4-hydroxy-4-(2-hydroxy-4,7,8-trimethoxyquinolin-3-yl)butan-2-one is found in Tetradium glabrifolium. Based on a literature review very few articles have been published on (4R)-4-hydroxy-4-(2-hydroxy-4,7,8-trimethoxyquinolin-3-yl)butan-2-one. |
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| Structure | COC1=CC=C2C(OC)=C([C@H](O)CC(C)=O)C(O)=NC2=C1OC InChI=1S/C16H19NO6/c1-8(18)7-10(19)12-14(22-3)9-5-6-11(21-2)15(23-4)13(9)17-16(12)20/h5-6,10,19H,7H2,1-4H3,(H,17,20)/t10-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H19NO6 |
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| Average Mass | 321.3290 Da |
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| Monoisotopic Mass | 321.12124 Da |
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| IUPAC Name | (4R)-4-hydroxy-4-(2-hydroxy-4,7,8-trimethoxyquinolin-3-yl)butan-2-one |
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| Traditional Name | (4R)-4-hydroxy-4-(2-hydroxy-4,7,8-trimethoxyquinolin-3-yl)butan-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C2C(OC)=C([C@H](O)CC(C)=O)C(O)=NC2=C1OC |
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| InChI Identifier | InChI=1S/C16H19NO6/c1-8(18)7-10(19)12-14(22-3)9-5-6-11(21-2)15(23-4)13(9)17-16(12)20/h5-6,10,19H,7H2,1-4H3,(H,17,20)/t10-/m1/s1 |
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| InChI Key | YGAKTQSJNNGYQZ-SNVBAGLBSA-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 quinolones and derivatives. Quinolones and derivatives are compounds containing a quinoline moiety which bears a ketone group. |
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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 | Quinolones and derivatives |
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| Direct Parent | Quinolones and derivatives |
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| Alternative Parents | |
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| Substituents | - Hydroxyquinoline
- Quinolone
- Anisole
- Alkyl aryl ether
- Hydroxypyridine
- Beta-hydroxy ketone
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Ketone
- Secondary alcohol
- Ether
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic alcohol
- 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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