Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 06:38:00 UTC |
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Updated at | 2022-09-10 06:38:00 UTC |
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NP-MRD ID | NP0296811 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2h,3h-[1,4]dioxino[2,3-h]chromen-3-yl]methyl acetate |
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Description | [2-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2H,3H,9H-[1,4]dioxino[2,3-h]chromen-3-yl]methyl acetate belongs to the class of organic compounds known as coumarinolignans. These are lignans with a structure characterized by the presence of a 1,4-dioxane bridge substituted by a phenyl group, and fused to a coumarin. [2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2h,3h-[1,4]dioxino[2,3-h]chromen-3-yl]methyl acetate is found in Hyoscyamus niger. [2-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2H,3H,9H-[1,4]dioxino[2,3-h]chromen-3-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC=C1O)C1OC2=C(OC1COC(C)=O)C(OC)=CC1=C2OC(=O)C=C1 InChI=1S/C22H20O9/c1-11(23)28-10-17-19(12-4-6-14(24)15(8-12)26-2)31-22-20-13(5-7-18(25)30-20)9-16(27-3)21(22)29-17/h4-9,17,19,24H,10H2,1-3H3 |
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Synonyms | Value | Source |
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[2-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2H,3H,9H-[1,4]dioxino[2,3-H]chromen-3-yl]methyl acetic acid | Generator |
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Chemical Formula | C22H20O9 |
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Average Mass | 428.3930 Da |
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Monoisotopic Mass | 428.11073 Da |
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IUPAC Name | [2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2H,3H,9H-[1,4]dioxino[2,3-h]chromen-3-yl]methyl acetate |
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Traditional Name | [2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2H,3H-[1,4]dioxino[2,3-h]chromen-3-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C1OC2=C(OC1COC(C)=O)C(OC)=CC1=C2OC(=O)C=C1 |
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InChI Identifier | InChI=1S/C22H20O9/c1-11(23)28-10-17-19(12-4-6-14(24)15(8-12)26-2)31-22-20-13(5-7-18(25)30-20)9-16(27-3)21(22)29-17/h4-9,17,19,24H,10H2,1-3H3 |
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InChI Key | OPHOIUCADFRJAM-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 coumarinolignans. These are lignans with a structure characterized by the presence of a 1,4-dioxane bridge substituted by a phenyl group, and fused to a coumarin. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Coumarinolignans |
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Sub Class | Not Available |
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Direct Parent | Coumarinolignans |
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Alternative Parents | |
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Substituents | - Angular-fused coumarolignan skeleton
- 2-phenylbenzo-1,4-dioxane
- Phenylbenzodioxane
- P-dioxolo[2,3-h]coumarin
- Coumarin
- Methoxyphenol
- Benzopyran
- 1-benzopyran
- Benzodioxane
- Benzo-1,4-dioxane
- Anisole
- Phenol ether
- Phenoxy compound
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Pyran
- Benzenoid
- Para-dioxin
- Heteroaromatic compound
- Carboxylic acid ester
- Lactone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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