Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 21:05:03 UTC |
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Updated at | 2022-04-28 21:05:03 UTC |
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NP-MRD ID | NP0075866 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Tubasenecine |
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Description | N-[2-(4-{[(2S,3S)-3-[(3S)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]-3-methylbut-2-enimidic acid belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Tubasenecine is found in Haplophyllum tuberculatum and Haplophyllum tuberculatum (Forssk.) Al Juss. . Based on a literature review very few articles have been published on N-[2-(4-{[(2S,3S)-3-[(3S)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]-3-methylbut-2-enimidic acid. |
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Structure | CC(C)=CC(=O)NCCC1=CC=C(OC[C@@H]2O[C@@]2(C)CC[C@H](OC(C)=O)C(C)(C)OC(C)=O)C=C1 InChI=1S/C27H39NO7/c1-18(2)16-25(31)28-15-13-21-8-10-22(11-9-21)32-17-24-27(7,35-24)14-12-23(33-19(3)29)26(5,6)34-20(4)30/h8-11,16,23-24H,12-15,17H2,1-7H3,(H,28,31)/t23-,24-,27-/m0/s1 |
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Synonyms | Value | Source |
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N-[2-(4-{[(2S,3S)-3-[(3S)-3,4-bis(acetyloxy)-4-methylpentyl]-3-methyloxiran-2-yl]methoxy}phenyl)ethyl]-3-methylbut-2-enimidate | Generator |
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Chemical Formula | C27H39NO7 |
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Average Mass | 489.6090 Da |
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Monoisotopic Mass | 489.27265 Da |
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IUPAC Name | (3S)-4-(acetyloxy)-4-methyl-1-[(2S,3S)-2-methyl-3-({4-[2-(3-methylbut-2-enamido)ethyl]phenoxy}methyl)oxiran-2-yl]pentan-3-yl acetate |
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Traditional Name | (3S)-4-(acetyloxy)-4-methyl-1-[(2S,3S)-2-methyl-3-{4-[2-(3-methylbut-2-enamido)ethyl]phenoxymethyl}oxiran-2-yl]pentan-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CC(=O)NCCC1=CC=C(OC[C@@H]2O[C@@]2(C)CC[C@H](OC(C)=O)C(C)(C)OC(C)=O)C=C1 |
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InChI Identifier | InChI=1S/C27H39NO7/c1-18(2)16-25(31)28-15-13-21-8-10-22(11-9-21)32-17-24-27(7,35-24)14-12-23(33-19(3)29)26(5,6)34-20(4)30/h8-11,16,23-24H,12-15,17H2,1-7H3,(H,28,31)/t23-,24-,27-/m0/s1 |
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InChI Key | KKYDPPWGPQTTKD-DPZBCOQUSA-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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- N-acyl-amine
- Carboxamide group
- Carboxylic acid ester
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Ether
- Oxirane
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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