Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 21:59:01 UTC |
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Updated at | 2022-09-09 21:59:01 UTC |
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NP-MRD ID | NP0291041 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2r,3s,4s,5s)-4-[(acetyloxy)methyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl acetate |
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Description | 2Alpha,5alpha-Bis(3,5-dimethoxy-4-hydroxyphenyl)-3alpha,4beta-bis(acetoxymethyl)tetrahydrofuran belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. [(2r,3s,4s,5s)-4-[(acetyloxy)methyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl acetate is found in Peperomia pellucida. Based on a literature review very few articles have been published on 2alpha,5alpha-Bis(3,5-dimethoxy-4-hydroxyphenyl)-3alpha,4beta-bis(acetoxymethyl)tetrahydrofuran. |
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Structure | COC1=CC(=CC(OC)=C1O)[C@H]1O[C@H]([C@H](COC(C)=O)[C@H]1COC(C)=O)C1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C26H32O11/c1-13(27)35-11-17-18(12-36-14(2)28)26(16-9-21(33-5)24(30)22(10-16)34-6)37-25(17)15-7-19(31-3)23(29)20(8-15)32-4/h7-10,17-18,25-26,29-30H,11-12H2,1-6H3/t17-,18-,25-,26+/m1/s1 |
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Synonyms | Value | Source |
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2a,5a-Bis(3,5-dimethoxy-4-hydroxyphenyl)-3a,4b-bis(acetoxymethyl)tetrahydrofuran | Generator | 2Α,5α-bis(3,5-dimethoxy-4-hydroxyphenyl)-3α,4β-bis(acetoxymethyl)tetrahydrofuran | Generator |
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Chemical Formula | C26H32O11 |
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Average Mass | 520.5310 Da |
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Monoisotopic Mass | 520.19446 Da |
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IUPAC Name | [(2R,3S,4S,5S)-4-[(acetyloxy)methyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl acetate |
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Traditional Name | [(2R,3S,4S,5S)-4-[(acetyloxy)methyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(OC)=C1O)[C@H]1O[C@H]([C@H](COC(C)=O)[C@H]1COC(C)=O)C1=CC(OC)=C(O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C26H32O11/c1-13(27)35-11-17-18(12-36-14(2)28)26(16-9-21(33-5)24(30)22(10-16)34-6)37-25(17)15-7-19(31-3)23(29)20(8-15)32-4/h7-10,17-18,25-26,29-30H,11-12H2,1-6H3/t17-,18-,25-,26+/m1/s1 |
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InChI Key | ALTXERNHGOZYNM-FSHYTBTOSA-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 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. |
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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 | 7,7'-epoxylignans |
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Alternative Parents | |
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Substituents | - 7,7p-epoxylignan
- Dibenzylbutane lignan skeleton
- Methoxyphenol
- Dimethoxybenzene
- M-dimethoxybenzene
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Ether
- Dialkyl ether
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- 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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