Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 02:01:48 UTC |
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Updated at | 2022-09-12 02:01:48 UTC |
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NP-MRD ID | NP0322936 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-{[2-(but-2-en-2-yl)-1a,4-dimethyl-octahydro-2h-naphtho[1,2-b]oxiren-3-yl](hydroxy)methylidene}-5-isopropyl-1-methylpyrrolidine-2,4-dione |
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Description | 3-{[2-(But-2-en-2-yl)-1a,4-dimethyl-decahydronaphtho[1,2-b]oxiren-3-yl](hydroxy)methylidene}-1-methyl-5-(propan-2-yl)pyrrolidine-2,4-dione belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3-{[2-(but-2-en-2-yl)-1a,4-dimethyl-octahydro-2h-naphtho[1,2-b]oxiren-3-yl](hydroxy)methylidene}-5-isopropyl-1-methylpyrrolidine-2,4-dione is found in Trichobotrys effusa. Based on a literature review very few articles have been published on 3-{[2-(but-2-en-2-yl)-1a,4-dimethyl-decahydronaphtho[1,2-b]oxiren-3-yl](hydroxy)methylidene}-1-methyl-5-(propan-2-yl)pyrrolidine-2,4-dione. |
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Structure | CC=C(C)C1C(C2C(C)CCCC2C2OC12C)C(O)=C1C(=O)C(C(C)C)N(C)C1=O InChI=1S/C25H37NO4/c1-8-13(4)19-17(16-14(5)10-9-11-15(16)23-25(19,6)30-23)21(27)18-22(28)20(12(2)3)26(7)24(18)29/h8,12,14-17,19-20,23,27H,9-11H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C25H37NO4 |
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Average Mass | 415.5740 Da |
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Monoisotopic Mass | 415.27226 Da |
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IUPAC Name | 3-{[2-(but-2-en-2-yl)-1a,4-dimethyl-decahydronaphtho[1,2-b]oxiren-3-yl](hydroxy)methylidene}-1-methyl-5-(propan-2-yl)pyrrolidine-2,4-dione |
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Traditional Name | 3-{[2-(but-2-en-2-yl)-1a,4-dimethyl-octahydro-2H-naphtho[1,2-b]oxiren-3-yl](hydroxy)methylidene}-5-isopropyl-1-methylpyrrolidine-2,4-dione |
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CAS Registry Number | Not Available |
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SMILES | CC=C(C)C1C(C2C(C)CCCC2C2OC12C)C(O)=C1C(=O)C(C(C)C)N(C)C1=O |
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InChI Identifier | InChI=1S/C25H37NO4/c1-8-13(4)19-17(16-14(5)10-9-11-15(16)23-25(19,6)30-23)21(27)18-22(28)20(12(2)3)26(7)24(18)29/h8,12,14-17,19-20,23,27H,9-11H2,1-7H3 |
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InChI Key | QVIXMXLKXIWYKD-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Oxepane
- N-alkylpyrrolidine
- 3-pyrrolidone
- 2-pyrrolidone
- Pyrrolidone
- Vinylogous acid
- Tertiary carboxylic acid amide
- Pyrrolidine
- Cyclic ketone
- Lactam
- Ketone
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Enol
- Dialkyl ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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