Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 04:11:44 UTC |
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Updated at | 2022-09-05 04:11:44 UTC |
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NP-MRD ID | NP0207545 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-3-[(2s,3r)-3-[(benzoyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl benzoate |
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Description | (2E)-3-[(2S,3R)-3-[(benzoyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl benzoate belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (2e)-3-[(2s,3r)-3-[(benzoyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl benzoate is found in Euterpe precatoria. Based on a literature review very few articles have been published on (2E)-3-[(2S,3R)-3-[(benzoyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl benzoate. |
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Structure | COC1=C2O[C@@H]([C@@H](COC(=O)C3=CC=CC=C3)C2=CC(\C=C\COC(=O)C2=CC=CC=C2)=C1)C1=CC=C(O)C(OC)=C1 InChI=1S/C34H30O8/c1-38-29-20-25(15-16-28(29)35)31-27(21-41-34(37)24-13-7-4-8-14-24)26-18-22(19-30(39-2)32(26)42-31)10-9-17-40-33(36)23-11-5-3-6-12-23/h3-16,18-20,27,31,35H,17,21H2,1-2H3/b10-9+/t27-,31+/m0/s1 |
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Synonyms | Value | Source |
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(2E)-3-[(2S,3R)-3-[(Benzoyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl benzoic acid | Generator |
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Chemical Formula | C34H30O8 |
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Average Mass | 566.6060 Da |
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Monoisotopic Mass | 566.19407 Da |
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IUPAC Name | (2E)-3-[(2S,3R)-3-[(benzoyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl benzoate |
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Traditional Name | (2E)-3-[(2S,3R)-3-[(benzoyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2O[C@@H]([C@@H](COC(=O)C3=CC=CC=C3)C2=CC(\C=C\COC(=O)C2=CC=CC=C2)=C1)C1=CC=C(O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C34H30O8/c1-38-29-20-25(15-16-28(29)35)31-27(21-41-34(37)24-13-7-4-8-14-24)26-18-22(19-30(39-2)32(26)42-31)10-9-17-40-33(36)23-11-5-3-6-12-23/h3-16,18-20,27,31,35H,17,21H2,1-2H3/b10-9+/t27-,31+/m0/s1 |
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InChI Key | VSDDOTKKJQUPSV-UQQQVEQYSA-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 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | 2-arylbenzofuran flavonoids |
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Sub Class | Not Available |
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Direct Parent | 2-arylbenzofuran flavonoids |
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Alternative Parents | |
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Substituents | - 2-arylbenzofuran flavonoid
- Neolignan skeleton
- Benzoate ester
- Methoxyphenol
- Benzofuran
- Benzoic acid or derivatives
- Coumaran
- Anisole
- Phenoxy compound
- Benzoyl
- Phenol ether
- Styrene
- Methoxybenzene
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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