Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:10:46 UTC |
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Updated at | 2022-09-10 00:10:46 UTC |
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NP-MRD ID | NP0292585 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-(3,4-dimethoxyphenyl)-4-(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene |
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Description | 3-(3,4-Dimethoxyphenyl)-4-(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 3-(3,4-dimethoxyphenyl)-4-(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene is found in Zingiber montanum. 3-(3,4-Dimethoxyphenyl)-4-(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C(C=C1OC)C1C=CCCC=CC1C1=CC(OC)=C(OC)C=C1OC InChI=1S/C25H30O5/c1-26-21-13-12-17(14-23(21)28-3)18-10-8-6-7-9-11-19(18)20-15-24(29-4)25(30-5)16-22(20)27-2/h8-16,18-19H,6-7H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C25H30O5 |
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Average Mass | 410.5100 Da |
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Monoisotopic Mass | 410.20932 Da |
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IUPAC Name | 3-(3,4-dimethoxyphenyl)-4-(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene |
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Traditional Name | 3-(3,4-dimethoxyphenyl)-4-(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1OC)C1C=CCCC=CC1C1=CC(OC)=C(OC)C=C1OC |
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InChI Identifier | InChI=1S/C25H30O5/c1-26-21-13-12-17(14-23(21)28-3)18-10-8-6-7-9-11-19(18)20-15-24(29-4)25(30-5)16-22(20)27-2/h8-16,18-19H,6-7H2,1-5H3 |
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InChI Key | IWWCDRYEUXVJDV-UHFFFAOYSA-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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Stilbenes |
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Sub Class | Not Available |
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Direct Parent | Stilbenes |
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Alternative Parents | |
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Substituents | - Stilbene
- O-dimethoxybenzene
- Dimethoxybenzene
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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