Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 00:04:34 UTC |
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Updated at | 2022-09-12 00:04:35 UTC |
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NP-MRD ID | NP0321715 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,4s,8r,9r,10s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-3-one |
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Description | Cornutin I 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. (1r,4s,8r,9r,10s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-3-one is found in Cornutia pyramidata. Based on a literature review very few articles have been published on Cornutin I. |
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Structure | C[C@H]1C[C@H]2OC(=O)[C@H]3CCC[C@@H]([C@@]23C)[C@]1(C)CC(=O)C1=COC=C1 InChI=1S/C20H26O4/c1-12-9-17-20(3)14(18(22)24-17)5-4-6-16(20)19(12,2)10-15(21)13-7-8-23-11-13/h7-8,11-12,14,16-17H,4-6,9-10H2,1-3H3/t12-,14+,16+,17+,19+,20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H26O4 |
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Average Mass | 330.4240 Da |
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Monoisotopic Mass | 330.18311 Da |
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IUPAC Name | (1R,4S,8R,9R,10S,12R)-9-[2-(furan-3-yl)-2-oxoethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-one |
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Traditional Name | (1R,4S,8R,9R,10S,12R)-9-[2-(furan-3-yl)-2-oxoethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1C[C@H]2OC(=O)[C@H]3CCC[C@@H]([C@@]23C)[C@]1(C)CC(=O)C1=COC=C1 |
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InChI Identifier | InChI=1S/C20H26O4/c1-12-9-17-20(3)14(18(22)24-17)5-4-6-16(20)19(12,2)10-15(21)13-7-8-23-11-13/h7-8,11-12,14,16-17H,4-6,9-10H2,1-3H3/t12-,14+,16+,17+,19+,20-/m0/s1 |
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InChI Key | YVLGLKBVQAHOHD-BNKAZNPYSA-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 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
- Gamma butyrolactone
- Heteroaromatic compound
- Oxolane
- Furan
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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