Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 13:42:19 UTC |
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Updated at | 2022-04-28 13:42:19 UTC |
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NP-MRD ID | NP0068473 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(R)-Edulinine |
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Description | Edulinine belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. (+)-(R)-Edulinine is found in Amyris diatrypa, Boronella pancheri, Casimiroa edulis Llave et Lejarza , Citrus macroptera , Dutaillyea drupacea, Euodia gracilis, Haplophyllum foliosum, Haplophyllum patavinum, Melicope semecarpifolia, Orixa japonica , Ruta graveolens , Teclea simplicifolia , Teclea nobilis , Zanthoxylum mayu, Zanthoxylum simulans, Zanthoxylum usambarense and Zanthoxylum williamsii. It was first documented in 2017 (PMID: 28740540). Based on a literature review very few articles have been published on Edulinine (PMID: 35164367). |
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Structure | COC1=C(C[C@@H](O)C(C)(C)O)C(=O)N(C)C2=CC=CC=C12 InChI=1S/C16H21NO4/c1-16(2,20)13(18)9-11-14(21-4)10-7-5-6-8-12(10)17(3)15(11)19/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H21NO4 |
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Average Mass | 291.3470 Da |
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Monoisotopic Mass | 291.14706 Da |
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IUPAC Name | 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methyl-1,2-dihydroquinolin-2-one |
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Traditional Name | 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(C[C@@H](O)C(C)(C)O)C(=O)N(C)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C16H21NO4/c1-16(2,20)13(18)9-11-14(21-4)10-7-5-6-8-12(10)17(3)15(11)19/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1 |
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InChI Key | NHNXJYYEQLVCAZ-CYBMUJFWSA-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, 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 |
| 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 hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing 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 | Hydroquinolones |
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Alternative Parents | |
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Substituents | - Dihydroquinolone
- Dihydroquinoline
- Alkyl aryl ether
- Pyridinone
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Vinylogous ester
- Tertiary alcohol
- 1,2-diol
- Lactam
- Secondary alcohol
- Ether
- Azacycle
- Organonitrogen compound
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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