Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 22:36:35 UTC |
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Updated at | 2022-09-11 22:36:35 UTC |
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NP-MRD ID | NP0320768 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,3r,7s,8r,11r,12r)-3,7-bis(acetyloxy)-14,14-dimethyl-6-oxatetracyclo[9.2.1.0⁴,¹².0⁸,¹²]tetradec-4-en-2-yl (2z)-2-methylbut-2-enoate |
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Description | (1S,2R,3R,7S,8R,11R,12R)-3,7-bis(acetyloxy)-14,14-dimethyl-6-oxatetracyclo[9.2.1.0⁴,¹².0⁸,¹²]Tetradec-4-en-2-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. (1s,2r,3r,7s,8r,11r,12r)-3,7-bis(acetyloxy)-14,14-dimethyl-6-oxatetracyclo[9.2.1.0⁴,¹².0⁸,¹²]tetradec-4-en-2-yl (2z)-2-methylbut-2-enoate is found in Perezia multiflora. Based on a literature review very few articles have been published on (1S,2R,3R,7S,8R,11R,12R)-3,7-bis(acetyloxy)-14,14-dimethyl-6-oxatetracyclo[9.2.1.0⁴,¹².0⁸,¹²]Tetradec-4-en-2-yl (2Z)-2-methylbut-2-enoate. |
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Structure | C\C=C(\C)C(=O)O[C@@H]1[C@H]2C[C@]34[C@@H](CC[C@@H]3C2(C)C)[C@H](OC(C)=O)OC=C4[C@H]1OC(C)=O InChI=1S/C24H32O7/c1-7-12(2)21(27)31-19-16-10-24-15(8-9-18(24)23(16,5)6)22(30-14(4)26)28-11-17(24)20(19)29-13(3)25/h7,11,15-16,18-20,22H,8-10H2,1-6H3/b12-7-/t15-,16+,18+,19+,20+,22-,24+/m0/s1 |
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Synonyms | Value | Source |
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(1S,2R,3R,7S,8R,11R,12R)-3,7-Bis(acetyloxy)-14,14-dimethyl-6-oxatetracyclo[9.2.1.0,.0,]tetradec-4-en-2-yl (2Z)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C24H32O7 |
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Average Mass | 432.5130 Da |
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Monoisotopic Mass | 432.21480 Da |
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IUPAC Name | (1S,2R,3R,7S,8R,11R,12R)-3,7-bis(acetyloxy)-14,14-dimethyl-6-oxatetracyclo[9.2.1.0^{4,12}.0^{8,12}]tetradec-4-en-2-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | (1S,2R,3R,7S,8R,11R,12R)-3,7-bis(acetyloxy)-14,14-dimethyl-6-oxatetracyclo[9.2.1.0^{4,12}.0^{8,12}]tetradec-4-en-2-yl (2Z)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(\C)C(=O)O[C@@H]1[C@H]2C[C@]34[C@@H](CC[C@@H]3C2(C)C)[C@H](OC(C)=O)OC=C4[C@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C24H32O7/c1-7-12(2)21(27)31-19-16-10-24-15(8-9-18(24)23(16,5)6)22(30-14(4)26)28-11-17(24)20(19)29-13(3)25/h7,11,15-16,18-20,22H,8-10H2,1-6H3/b12-7-/t15-,16+,18+,19+,20+,22-,24+/m0/s1 |
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InChI Key | ILHBQKPGVIRPLA-PCNNIPIJSA-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 cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. |
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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 | Cedrane and isocedrane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Isocedrane sesquiterpenoid
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen 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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