Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 18:12:31 UTC |
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Updated at | 2022-09-09 18:12:31 UTC |
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NP-MRD ID | NP0288487 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {4-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl}methyl 2-methylbut-2-enoate |
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Description | {4-[(3,4-Dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl}methyl 2-methylbut-2-enoate belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. {4-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl}methyl 2-methylbut-2-enoate is found in Leontopodium alpinum. {4-[(3,4-Dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl}methyl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C(CC2COC(C2COC(=O)C(C)=CC)C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC InChI=1S/C28H36O8/c1-8-17(2)28(29)36-16-21-20(11-18-9-10-22(30-3)23(12-18)31-4)15-35-26(21)19-13-24(32-5)27(34-7)25(14-19)33-6/h8-10,12-14,20-21,26H,11,15-16H2,1-7H3 |
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Synonyms | Value | Source |
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{4-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl}methyl 2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C28H36O8 |
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Average Mass | 500.5880 Da |
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Monoisotopic Mass | 500.24102 Da |
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IUPAC Name | {4-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl}methyl 2-methylbut-2-enoate |
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Traditional Name | {4-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl}methyl 2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(CC2COC(C2COC(=O)C(C)=CC)C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC |
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InChI Identifier | InChI=1S/C28H36O8/c1-8-17(2)28(29)36-16-21-20(11-18-9-10-22(30-3)23(12-18)31-4)15-35-26(21)19-13-24(32-5)27(34-7)25(14-19)33-6/h8-10,12-14,20-21,26H,11,15-16H2,1-7H3 |
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InChI Key | TZENRVOKDBSTKN-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 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Furanoid lignans |
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Sub Class | Tetrahydrofuran lignans |
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Direct Parent | 7,9'-epoxylignans |
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Alternative Parents | |
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Substituents | - 7,9p-epoxylignan
- Dimethoxybenzene
- O-dimethoxybenzene
- Methoxybenzene
- Anisole
- Phenol ether
- Phenoxy compound
- Fatty acid ester
- Alkyl aryl ether
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Oxacycle
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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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