Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 00:50:44 UTC |
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Updated at | 2022-09-09 00:50:45 UTC |
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NP-MRD ID | NP0276618 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {2-[4-(acetyloxy)-3-methoxyphenyl]-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}oxolan-3-yl}methyl acetate |
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Description | {2-[4-(Acetyloxy)-3-methoxyphenyl]-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}oxolan-3-yl}methyl acetate 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. {2-[4-(acetyloxy)-3-methoxyphenyl]-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}oxolan-3-yl}methyl acetate is found in Araucaria angustifolia. It was first documented in 2014 (PMID: 25504250). Based on a literature review a significant number of articles have been published on {2-[4-(acetyloxy)-3-methoxyphenyl]-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}oxolan-3-yl}methyl acetate (PMID: 25464007) (PMID: 36108129) (PMID: 36108128) (PMID: 36108127). |
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Structure | COC1=CC(CC2COC(C2COC(C)=O)C2=CC=C(OC(C)=O)C(OC)=C2)=CC=C1OC(C)=O InChI=1S/C26H30O9/c1-15(27)32-14-21-20(10-18-6-8-22(34-16(2)28)24(11-18)30-4)13-33-26(21)19-7-9-23(35-17(3)29)25(12-19)31-5/h6-9,11-12,20-21,26H,10,13-14H2,1-5H3 |
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Synonyms | Value | Source |
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{2-[4-(acetyloxy)-3-methoxyphenyl]-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}oxolan-3-yl}methyl acetic acid | Generator |
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Chemical Formula | C26H30O9 |
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Average Mass | 486.5170 Da |
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Monoisotopic Mass | 486.18898 Da |
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IUPAC Name | {2-[4-(acetyloxy)-3-methoxyphenyl]-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}oxolan-3-yl}methyl acetate |
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Traditional Name | {2-[4-(acetyloxy)-3-methoxyphenyl]-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}oxolan-3-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(CC2COC(C2COC(C)=O)C2=CC=C(OC(C)=O)C(OC)=C2)=CC=C1OC(C)=O |
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InChI Identifier | InChI=1S/C26H30O9/c1-15(27)32-14-21-20(10-18-6-8-22(34-16(2)28)24(11-18)30-4)13-33-26(21)19-7-9-23(35-17(3)29)25(12-19)31-5/h6-9,11-12,20-21,26H,10,13-14H2,1-5H3 |
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InChI Key | NOMOBMZKLQAXFS-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
- Phenol ester
- Tricarboxylic acid or derivatives
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Tetrahydrofuran
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Dialkyl ether
- Ether
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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