Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:03:04 UTC |
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Updated at | 2022-09-04 00:03:04 UTC |
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NP-MRD ID | NP0184822 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol |
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Description | 4-[4-(4-Hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol 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. 4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol is found in Bambusa emeiensis. 4-[4-(4-Hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC(OC)=C1O)C1OCC(C1CO)C(=O)C1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C22H26O9/c1-27-15-5-11(6-16(28-2)20(15)25)19(24)14-10-31-22(13(14)9-23)12-7-17(29-3)21(26)18(8-12)30-4/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H26O9 |
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Average Mass | 434.4410 Da |
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Monoisotopic Mass | 434.15768 Da |
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IUPAC Name | 4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol |
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Traditional Name | 4-[4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(OC)=C1O)C1OCC(C1CO)C(=O)C1=CC(OC)=C(O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C22H26O9/c1-27-15-5-11(6-16(28-2)20(15)25)19(24)14-10-31-22(13(14)9-23)12-7-17(29-3)21(26)18(8-12)30-4/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3 |
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InChI Key | ANCVHDRNDJRUOT-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
- Alkyl-phenylketone
- Methoxyphenol
- Dimethoxybenzene
- M-dimethoxybenzene
- Phenylketone
- Anisole
- Benzoyl
- Phenoxy compound
- Phenol ether
- Aryl ketone
- Aryl alkyl ketone
- Methoxybenzene
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Oxolane
- Ketone
- Oxacycle
- Dialkyl ether
- Organoheterocyclic compound
- Ether
- Primary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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