Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 17:17:31 UTC |
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Updated at | 2022-09-04 17:17:31 UTC |
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NP-MRD ID | NP0198781 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1,6-dimethyl (4ar,5r,6r,8ar)-5-[2-(furan-3-yl)-2-oxoethyl]-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,6-dicarboxylate |
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Description | NSC743728 belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. 1,6-dimethyl (4ar,5r,6r,8ar)-5-[2-(furan-3-yl)-2-oxoethyl]-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,6-dicarboxylate is found in Chrozophora oblongifolia. Based on a literature review very few articles have been published on NSC743728. |
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Structure | COC(=O)[C@@H]1CC[C@]2(C)[C@H](CCC=C2C(=O)OC)[C@@]1(C)CC(=O)C1=COC=C1 InChI=1S/C22H28O6/c1-21-10-8-16(20(25)27-4)22(2,12-17(23)14-9-11-28-13-14)18(21)7-5-6-15(21)19(24)26-3/h6,9,11,13,16,18H,5,7-8,10,12H2,1-4H3/t16-,18-,21-,22-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H28O6 |
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Average Mass | 388.4600 Da |
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Monoisotopic Mass | 388.18859 Da |
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IUPAC Name | 1,6-dimethyl (4aR,5R,6R,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-5,8a-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate |
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Traditional Name | 1,6-dimethyl (4aR,5R,6R,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,6-dicarboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@@H]1CC[C@]2(C)[C@H](CCC=C2C(=O)OC)[C@@]1(C)CC(=O)C1=COC=C1 |
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InChI Identifier | InChI=1S/C22H28O6/c1-21-10-8-16(20(25)27-4)22(2,12-17(23)14-9-11-28-13-14)18(21)7-5-6-15(21)19(24)26-3/h6,9,11,13,16,18H,5,7-8,10,12H2,1-4H3/t16-,18-,21-,22-/m0/s1 |
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InChI Key | HBGWSTTXPKJCAH-DBXVSBKESA-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Diterpenoids |
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Direct Parent | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Aryl ketone
- Aryl alkyl ketone
- Dicarboxylic acid or derivatives
- Furan
- Methyl ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Heteroaromatic compound
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- 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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