Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:25:04 UTC |
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Updated at | 2022-09-09 22:25:04 UTC |
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NP-MRD ID | NP0291359 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-[(2s,3s,4s,5r)-5-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol |
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Description | 4-[(2S,3S,4S,5R)-5-(4-{[(1R,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 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. 4-[(2s,3s,4s,5r)-5-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol is found in Saururus chinensis. Based on a literature review very few articles have been published on 4-[(2S,3S,4S,5R)-5-(4-{[(1R,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol. |
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Structure | COC1=CC(=CC=C1O)[C@@H](O)[C@H](C)OC1=CC=C(C=C1OC)[C@@H]1O[C@@H]([C@@H](C)[C@@H]1C)C1=CC=C(O)C(OC)=C1 InChI=1S/C30H36O8/c1-16-17(2)30(38-29(16)20-8-11-23(32)26(14-20)35-5)21-9-12-24(27(15-21)36-6)37-18(3)28(33)19-7-10-22(31)25(13-19)34-4/h7-18,28-33H,1-6H3/t16-,17-,18-,28-,29-,30+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H36O8 |
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Average Mass | 524.6100 Da |
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Monoisotopic Mass | 524.24102 Da |
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IUPAC Name | 4-[(2S,3S,4S,5R)-5-(4-{[(1R,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol |
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Traditional Name | 4-[(2S,3S,4S,5R)-5-(4-{[(1R,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)[C@@H](O)[C@H](C)OC1=CC=C(C=C1OC)[C@@H]1O[C@@H]([C@@H](C)[C@@H]1C)C1=CC=C(O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C30H36O8/c1-16-17(2)30(38-29(16)20-8-11-23(32)26(14-20)35-5)21-9-12-24(27(15-21)36-6)37-18(3)28(33)19-7-10-22(31)25(13-19)34-4/h7-18,28-33H,1-6H3/t16-,17-,18-,28-,29-,30+/m0/s1 |
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InChI Key | GIBPGXUIRFWSNY-OVZXXNNLSA-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
- Phenylpropane
- Methoxybenzene
- Anisole
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Tetrahydrofuran
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Ether
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic alcohol
- Alcohol
- Organooxygen compound
- 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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