Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 15:37:39 UTC |
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Updated at | 2022-09-04 15:37:39 UTC |
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NP-MRD ID | NP0197374 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-3-(3,5-dimethoxy-4-{[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}phenyl)prop-2-en-1-ol |
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Description | (2E)-3-(3,5-dimethoxy-4-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}phenyl)prop-2-en-1-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (2e)-3-(3,5-dimethoxy-4-{[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}phenyl)prop-2-en-1-ol is found in Gypothamnium pinifolium. Based on a literature review very few articles have been published on (2E)-3-(3,5-dimethoxy-4-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}phenyl)prop-2-en-1-ol. |
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Structure | COC1=CC(\C=C\CO)=CC(OC)=C1OC\C=C(/C)CC\C=C(/C)CCC=C(C)C InChI=1S/C26H38O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)15-17-30-26-24(28-5)18-23(14-9-16-27)19-25(26)29-6/h9-10,12,14-15,18-19,27H,7-8,11,13,16-17H2,1-6H3/b14-9+,21-12+,22-15+ |
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Synonyms | Not Available |
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Chemical Formula | C26H38O4 |
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Average Mass | 414.5860 Da |
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Monoisotopic Mass | 414.27701 Da |
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IUPAC Name | (2E)-3-(3,5-dimethoxy-4-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}phenyl)prop-2-en-1-ol |
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Traditional Name | (2E)-3-(3,5-dimethoxy-4-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}phenyl)prop-2-en-1-ol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(\C=C\CO)=CC(OC)=C1OC\C=C(/C)CC\C=C(/C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C26H38O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)15-17-30-26-24(28-5)18-23(14-9-16-27)19-25(26)29-6/h9-10,12,14-15,18-19,27H,7-8,11,13,16-17H2,1-6H3/b14-9+,21-12+,22-15+ |
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InChI Key | NAZDDZHIYCIART-RYTZPKQXSA-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 | - Sesquiterpenoid
- Farsesane sesquiterpenoid
- Cinnamyl alcohol
- Dimethoxybenzene
- M-dimethoxybenzene
- Styrene
- Phenoxy compound
- Phenol ether
- Anisole
- Methoxybenzene
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Ether
- Organic oxygen compound
- Primary alcohol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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