Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 21:43:13 UTC |
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Updated at | 2022-09-11 21:43:13 UTC |
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NP-MRD ID | NP0320199 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,3as,8ar)-3a-methyl-1-(prop-1-en-2-yl)-2,3,4,7,8,8a-hexahydro-1h-azulene-6-carbaldehyde |
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Description | (3S,3aR,8aS)-8a-methyl-3-(prop-1-en-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-6-carbaldehyde belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,3as,8ar)-3a-methyl-1-(prop-1-en-2-yl)-2,3,4,7,8,8a-hexahydro-1h-azulene-6-carbaldehyde is found in Rosa rugosa. Based on a literature review very few articles have been published on (3S,3aR,8aS)-8a-methyl-3-(prop-1-en-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-6-carbaldehyde. |
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Structure | CC(=C)[C@H]1CC[C@@]2(C)CC=C(CC[C@H]12)C=O InChI=1S/C15H22O/c1-11(2)13-7-9-15(3)8-6-12(10-16)4-5-14(13)15/h6,10,13-14H,1,4-5,7-9H2,2-3H3/t13-,14-,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H22O |
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Average Mass | 218.3400 Da |
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Monoisotopic Mass | 218.16707 Da |
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IUPAC Name | (3S,3aR,8aS)-8a-methyl-3-(prop-1-en-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-6-carbaldehyde |
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Traditional Name | (1S,3aS,8aR)-3a-methyl-1-(prop-1-en-2-yl)-2,3,4,7,8,8a-hexahydro-1H-azulene-6-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)[C@H]1CC[C@@]2(C)CC=C(CC[C@H]12)C=O |
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InChI Identifier | InChI=1S/C15H22O/c1-11(2)13-7-9-15(3)8-6-12(10-16)4-5-14(13)15/h6,10,13-14H,1,4-5,7-9H2,2-3H3/t13-,14-,15-/m1/s1 |
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InChI Key | FJLQWQUZCQLZHA-RBSFLKMASA-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 | - Daucane sesquiterpenoid
- Sesquiterpenoid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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