Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:14:03 UTC |
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Updated at | 2022-09-10 00:14:03 UTC |
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NP-MRD ID | NP0292620 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,5r,9s,11s)-11-(hydroxymethyl)-5-methoxy-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one |
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Description | (1R,5R,9S,11S)-11-(hydroxymethyl)-5-methoxy-11-methyl-4,8-dimethylidenebicyclo[7.2.0]Undecan-3-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1r,5r,9s,11s)-11-(hydroxymethyl)-5-methoxy-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one is found in Pulicaria arabica. Based on a literature review very few articles have been published on (1R,5R,9S,11S)-11-(hydroxymethyl)-5-methoxy-11-methyl-4,8-dimethylidenebicyclo[7.2.0]Undecan-3-one. |
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Structure | CO[C@@H]1CCC(=C)[C@H]2C[C@](C)(CO)[C@@H]2CC(=O)C1=C InChI=1S/C16H24O3/c1-10-5-6-15(19-4)11(2)14(18)7-13-12(10)8-16(13,3)9-17/h12-13,15,17H,1-2,5-9H2,3-4H3/t12-,13-,15-,16-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H24O3 |
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Average Mass | 264.3650 Da |
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Monoisotopic Mass | 264.17254 Da |
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IUPAC Name | (1R,5R,9S,11S)-11-(hydroxymethyl)-5-methoxy-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one |
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Traditional Name | (1R,5R,9S,11S)-11-(hydroxymethyl)-5-methoxy-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1CCC(=C)[C@H]2C[C@](C)(CO)[C@@H]2CC(=O)C1=C |
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InChI Identifier | InChI=1S/C16H24O3/c1-10-5-6-15(19-4)11(2)14(18)7-13-12(10)8-16(13,3)9-17/h12-13,15,17H,1-2,5-9H2,3-4H3/t12-,13-,15-,16-/m1/s1 |
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InChI Key | KTZVYIFKRSNKFH-RRCSTGOVSA-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 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 | - Caryophyllane sesquiterpenoid
- Sesquiterpenoid
- Cyclic ketone
- Ketone
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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