Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 10:48:22 UTC |
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Updated at | 2022-09-02 10:48:22 UTC |
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NP-MRD ID | NP0154052 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {1,7-dimethyl-6-oxo-3,5-dioxapentacyclo[8.4.0.0²,⁴.0⁴,⁸.0¹²,¹⁴]tetradec-7-en-11-yl}methyl acetate |
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Description | {1,7-Dimethyl-6-oxo-3,5-dioxapentacyclo[8.4.0.0²,⁴.0⁴,⁸.0¹²,¹⁴]Tetradec-7-en-11-yl}methyl acetate belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. {1,7-dimethyl-6-oxo-3,5-dioxapentacyclo[8.4.0.0²,⁴.0⁴,⁸.0¹²,¹⁴]tetradec-7-en-11-yl}methyl acetate is found in Chloranthus japonicus. Based on a literature review very few articles have been published on {1,7-dimethyl-6-oxo-3,5-dioxapentacyclo[8.4.0.0²,⁴.0⁴,⁸.0¹²,¹⁴]Tetradec-7-en-11-yl}methyl acetate. |
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Structure | CC(=O)OCC1C2CC2C2(C)C3OC33OC(=O)C(C)=C3CC12 InChI=1S/C17H20O5/c1-7-11-5-13-10(6-20-8(2)18)9-4-12(9)16(13,3)15-17(11,22-15)21-14(7)19/h9-10,12-13,15H,4-6H2,1-3H3 |
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Synonyms | Value | Source |
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{1,7-dimethyl-6-oxo-3,5-dioxapentacyclo[8.4.0.0,.0,.0,]tetradec-7-en-11-yl}methyl acetic acid | Generator |
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Chemical Formula | C17H20O5 |
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Average Mass | 304.3420 Da |
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Monoisotopic Mass | 304.13107 Da |
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IUPAC Name | {1,7-dimethyl-6-oxo-3,5-dioxapentacyclo[8.4.0.0^{2,4}.0^{4,8}.0^{12,14}]tetradec-7-en-11-yl}methyl acetate |
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Traditional Name | {1,7-dimethyl-6-oxo-3,5-dioxapentacyclo[8.4.0.0^{2,4}.0^{4,8}.0^{12,14}]tetradec-7-en-11-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1C2CC2C2(C)C3OC33OC(=O)C(C)=C3CC12 |
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InChI Identifier | InChI=1S/C17H20O5/c1-7-11-5-13-10(6-20-8(2)18)9-4-12(9)16(13,3)15-17(11,22-15)21-14(7)19/h9-10,12-13,15H,4-6H2,1-3H3 |
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InChI Key | JWXMBTIDQWEEBE-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 eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. |
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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 | Terpene lactones |
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Direct Parent | Eudesmanolides, secoeudesmanolides, and derivatives |
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Alternative Parents | |
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Substituents | - Eudesmanolide
- Sesquiterpenoid
- Naphthofuran
- Enol ester epoxide
- Oxepane
- 2-furanone
- Dicarboxylic acid or derivatives
- Enoate ester
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Carboxylic acid ester
- Oxacycle
- Oxirane
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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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