Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 12:56:52 UTC |
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Updated at | 2022-09-11 12:56:52 UTC |
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NP-MRD ID | NP0314706 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-3-(3-heptyloxiran-2-yl)-1-[(3r,4s,5s)-2,3,4-trihydroxy-5-methyl-4,5-dihydropyrrol-3-yl]prop-2-en-1-one |
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Description | (2E)-3-(3-heptyloxiran-2-yl)-1-[(2S,3S,4R)-3,4,5-trihydroxy-2-methyl-3,4-dihydro-2H-pyrrol-4-yl]prop-2-en-1-one belongs to the class of organic compounds known as b'-hydroxy-alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a hydroxyl group at the beta'-position. (2e)-3-(3-heptyloxiran-2-yl)-1-[(3r,4s,5s)-2,3,4-trihydroxy-5-methyl-4,5-dihydropyrrol-3-yl]prop-2-en-1-one is found in Sarocladium kiliense. Based on a literature review very few articles have been published on (2E)-3-(3-heptyloxiran-2-yl)-1-[(2S,3S,4R)-3,4,5-trihydroxy-2-methyl-3,4-dihydro-2H-pyrrol-4-yl]prop-2-en-1-one. |
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Structure | CCCCCCCC1OC1\C=C\C(=O)[C@@]1(O)[C@@H](O)[C@H](C)N=C1O InChI=1S/C17H27NO5/c1-3-4-5-6-7-8-12-13(23-12)9-10-14(19)17(22)15(20)11(2)18-16(17)21/h9-13,15,20,22H,3-8H2,1-2H3,(H,18,21)/b10-9+/t11-,12?,13?,15-,17+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H27NO5 |
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Average Mass | 325.4050 Da |
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Monoisotopic Mass | 325.18892 Da |
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IUPAC Name | (2E)-3-(3-heptyloxiran-2-yl)-1-[(2S,3S,4R)-3,4,5-trihydroxy-2-methyl-3,4-dihydro-2H-pyrrol-4-yl]prop-2-en-1-one |
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Traditional Name | (2E)-3-(3-heptyloxiran-2-yl)-1-[(3R,4S,5S)-2,3,4-trihydroxy-5-methyl-4,5-dihydropyrrol-3-yl]prop-2-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCC1OC1\C=C\C(=O)[C@@]1(O)[C@@H](O)[C@H](C)N=C1O |
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InChI Identifier | InChI=1S/C17H27NO5/c1-3-4-5-6-7-8-12-13(23-12)9-10-14(19)17(22)15(20)11(2)18-16(17)21/h9-13,15,20,22H,3-8H2,1-2H3,(H,18,21)/b10-9+/t11-,12?,13?,15-,17+/m0/s1 |
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InChI Key | ZITQOKSHWTVTEJ-GEFUXNPMSA-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 b'-hydroxy-alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a hydroxyl group at the beta'-position. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | b'-hydroxy-alpha,beta-unsaturated ketones |
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Alternative Parents | |
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Substituents | - B'-hydroxy-alpha,beta-unsaturated-ketone
- 2-pyrrolidone
- Pyrrolidone
- Acryloyl-group
- Alpha-hydroxy ketone
- Enone
- Tertiary alcohol
- Pyrrolidine
- 1,2-diol
- Carboxamide group
- Ketone
- Lactam
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxylic acid derivative
- Dialkyl ether
- Oxacycle
- Oxirane
- Ether
- Azacycle
- Organoheterocyclic compound
- Organopnictogen compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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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