Record Information |
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Version | 2.0 |
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Created at | 2021-06-19 20:20:04 UTC |
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Updated at | 2021-06-29 23:55:14 UTC |
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NP-MRD ID | NP0028442 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-methoxyaegeline |
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Provided By | JEOL Database |
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Description | 3-methoxyaegeline is found in Zanthoxylum syncarpum. It was first documented in 2005 (Ross, S. A., et al.). Based on a literature review very few articles have been published on CHEMBL4170910. |
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Structure | [H]O[C@]([H])(C1=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H] InChI=1S/C19H21NO4/c1-23-17-10-9-15(12-18(17)24-2)16(21)13-20-19(22)11-8-14-6-4-3-5-7-14/h3-12,16,21H,13H2,1-2H3,(H,20,22)/b11-8+/t16-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H21NO4 |
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Average Mass | 327.3800 Da |
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Monoisotopic Mass | 327.14706 Da |
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IUPAC Name | (2E)-N-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-phenylprop-2-enamide |
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Traditional Name | (2E)-N-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-phenylprop-2-enamide |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@]([H])(C1=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H] |
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InChI Identifier | InChI=1S/C19H21NO4/c1-23-17-10-9-15(12-18(17)24-2)16(21)13-20-19(22)11-8-14-6-4-3-5-7-14/h3-12,16,21H,13H2,1-2H3,(H,20,22)/b11-8+/t16-/m0/s1 |
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InChI Key | WGKQCEVFQJZYNY-KXKDPZRNSA-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, 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, 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, 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, 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, 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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Zanthoxylum syncarpum | JEOL database | - Ross, S. A., et al, J. Nat. Prod. 68, 1297 (2005)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Cinnamic acid amides |
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Direct Parent | Cinnamic acid amides |
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Alternative Parents | |
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Substituents | - Cinnamic acid amide
- O-dimethoxybenzene
- Dimethoxybenzene
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Styrene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Carboxamide group
- Secondary alcohol
- Secondary carboxylic acid amide
- Ether
- Carboxylic acid derivative
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxide
- Aromatic alcohol
- Organic nitrogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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