Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 10:13:00 UTC |
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Updated at | 2022-04-28 10:13:00 UTC |
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NP-MRD ID | NP0066048 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Galeopsitrione |
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Description | 1-[(1S,2S)-2-[3-(furan-3-yl)propanoyl]-2,6,6-trimethylcyclohexyl]butane-2,3-dione belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Galeopsitrione is found in Galeopsis angustifolia. Based on a literature review very few articles have been published on 1-[(1S,2S)-2-[3-(furan-3-yl)propanoyl]-2,6,6-trimethylcyclohexyl]butane-2,3-dione. |
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Structure | CC(=O)C(=O)C[C@H]1C(C)(C)CCC[C@]1(C)C(=O)CCC1=COC=C1 InChI=1S/C20H28O4/c1-14(21)16(22)12-17-19(2,3)9-5-10-20(17,4)18(23)7-6-15-8-11-24-13-15/h8,11,13,17H,5-7,9-10,12H2,1-4H3/t17-,20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O4 |
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Average Mass | 332.4400 Da |
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Monoisotopic Mass | 332.19876 Da |
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IUPAC Name | 1-[(1S,2S)-2-[3-(furan-3-yl)propanoyl]-2,6,6-trimethylcyclohexyl]butane-2,3-dione |
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Traditional Name | 1-[(1S,2S)-2-[3-(furan-3-yl)propanoyl]-2,6,6-trimethylcyclohexyl]butane-2,3-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C(=O)C[C@H]1C(C)(C)CCC[C@]1(C)C(=O)CCC1=COC=C1 |
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InChI Identifier | InChI=1S/C20H28O4/c1-14(21)16(22)12-17-19(2,3)9-5-10-20(17,4)18(23)7-6-15-8-11-24-13-15/h8,11,13,17H,5-7,9-10,12H2,1-4H3/t17-,20-/m0/s1 |
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InChI Key | ZSPWLZZGIWIIDN-PXNSSMCTSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | - Megastigmane sesquiterpenoid
- Sesquiterpenoid
- Alpha-diketone
- Heteroaromatic compound
- Furan
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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