Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 13:21:59 UTC |
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Updated at | 2022-09-12 13:22:00 UTC |
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NP-MRD ID | NP0329197 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone |
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Description | 1-{2-[Hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethan-1-one belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on 1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethan-1-one. |
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Structure | CCC(Cl)CC(Cl)C=CC1OC1C(Cl)C(Cl)C(Cl)CC1OCOC(C(O)C2=NC(=CS2)C(C)=O)C1C InChI=1S/C24H32Cl5NO5S/c1-4-13(25)7-14(26)5-6-17-23(35-17)20(29)19(28)15(27)8-18-11(2)22(34-10-33-18)21(32)24-30-16(9-36-24)12(3)31/h5-6,9,11,13-15,17-23,32H,4,7-8,10H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C24H32Cl5NO5S |
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Average Mass | 623.8300 Da |
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Monoisotopic Mass | 621.04438 Da |
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IUPAC Name | 1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethan-1-one |
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Traditional Name | 1-{2-[hydroxy(5-methyl-6-{2,3,4-trichloro-4-[3-(3,5-dichlorohept-1-en-1-yl)oxiran-2-yl]butyl}-1,3-dioxan-4-yl)methyl]-1,3-thiazol-4-yl}ethanone |
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CAS Registry Number | Not Available |
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SMILES | CCC(Cl)CC(Cl)C=CC1OC1C(Cl)C(Cl)C(Cl)CC1OCOC(C(O)C2=NC(=CS2)C(C)=O)C1C |
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InChI Identifier | InChI=1S/C24H32Cl5NO5S/c1-4-13(25)7-14(26)5-6-17-23(35-17)20(29)19(28)15(27)8-18-11(2)22(34-10-33-18)21(32)24-30-16(9-36-24)12(3)31/h5-6,9,11,13-15,17-23,32H,4,7-8,10H2,1-3H3 |
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InChI Key | RGMRJERYAWLGFL-UHFFFAOYSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
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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 | Aryl alkyl ketones |
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Alternative Parents | |
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Substituents | - Aryl alkyl ketone
- 2,4-disubstituted 1,3-thiazole
- Meta-dioxane
- Heteroaromatic compound
- Thiazole
- Azole
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Acetal
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic alcohol
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- Alcohol
- 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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