Record Information |
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Version | 2.0 |
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Created at | 2022-09-08 11:53:10 UTC |
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Updated at | 2022-09-08 11:53:10 UTC |
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NP-MRD ID | NP0267187 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.0²,⁶.0⁵,⁹]tetradeca-1(14),10,12-trien-12-ol |
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Description | 9-(4-Hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.0²,⁶.0⁵,⁹]Tetradeca-1(14),10,12-trien-12-ol belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. 9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.0²,⁶.0⁵,⁹]tetradeca-1(14),10,12-trien-12-ol is found in Lyonia ovalifolia. 9-(4-Hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.0²,⁶.0⁵,⁹]Tetradeca-1(14),10,12-trien-12-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC(OC)=C1O)C12OCC3C1COC3C1=C2C(OC)=C(O)C(OC)=C1 InChI=1S/C22H24O8/c1-25-14-5-10(6-15(26-2)18(14)23)22-13-9-29-20(12(13)8-30-22)11-7-16(27-3)19(24)21(28-4)17(11)22/h5-7,12-13,20,23-24H,8-9H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H24O8 |
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Average Mass | 416.4260 Da |
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Monoisotopic Mass | 416.14712 Da |
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IUPAC Name | 9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.0²,⁶.0⁵,⁹]tetradeca-1(10),11,13-trien-12-ol |
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Traditional Name | 9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.0²,⁶.0⁵,⁹]tetradeca-1(10),11,13-trien-12-ol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(OC)=C1O)C12OCC3C1COC3C1=C2C(OC)=C(O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C22H24O8/c1-25-14-5-10(6-15(26-2)18(14)23)22-13-9-29-20(12(13)8-30-22)11-7-16(27-3)19(24)21(28-4)17(11)22/h5-7,12-13,20,23-24H,8-9H2,1-4H3 |
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InChI Key | LEUPVRQBQXLAPY-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 aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Aryltetralin lignans |
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Sub Class | Not Available |
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Direct Parent | Aryltetralin lignans |
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Alternative Parents | |
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Substituents | - 1-aryltetralin lignan
- M-dimethoxybenzene
- Dimethoxybenzene
- Tetralin
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Furofuran
- Phenol ether
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Tetrahydrofuran
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen 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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