Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 21:11:45 UTC |
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Updated at | 2022-09-05 21:11:45 UTC |
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NP-MRD ID | NP0220005 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [4-(2h-1,3-benzodioxole-5-carbonyl)-5-oxooxolan-3-yl](3,4-dimethoxyphenyl)methyl acetate |
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Description | [4-(2H-1,3-benzodioxole-5-carbonyl)-5-oxooxolan-3-yl](3,4-dimethoxyphenyl)methyl acetate belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. [4-(2h-1,3-benzodioxole-5-carbonyl)-5-oxooxolan-3-yl](3,4-dimethoxyphenyl)methyl acetate is found in Piper obliquum. [4-(2H-1,3-benzodioxole-5-carbonyl)-5-oxooxolan-3-yl](3,4-dimethoxyphenyl)methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C(C=C1OC)C(OC(C)=O)C1COC(=O)C1C(=O)C1=CC=C2OCOC2=C1 InChI=1S/C23H22O9/c1-12(24)32-22(14-5-6-16(27-2)18(9-14)28-3)15-10-29-23(26)20(15)21(25)13-4-7-17-19(8-13)31-11-30-17/h4-9,15,20,22H,10-11H2,1-3H3 |
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Synonyms | Value | Source |
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[4-(2H-1,3-Benzodioxole-5-carbonyl)-5-oxooxolan-3-yl](3,4-dimethoxyphenyl)methyl acetic acid | Generator |
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Chemical Formula | C23H22O9 |
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Average Mass | 442.4200 Da |
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Monoisotopic Mass | 442.12638 Da |
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IUPAC Name | [4-(2H-1,3-benzodioxole-5-carbonyl)-5-oxooxolan-3-yl](3,4-dimethoxyphenyl)methyl acetate |
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Traditional Name | [4-(2H-1,3-benzodioxole-5-carbonyl)-5-oxooxolan-3-yl](3,4-dimethoxyphenyl)methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1OC)C(OC(C)=O)C1COC(=O)C1C(=O)C1=CC=C2OCOC2=C1 |
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InChI Identifier | InChI=1S/C23H22O9/c1-12(24)32-22(14-5-6-16(27-2)18(9-14)28-3)15-10-29-23(26)20(15)21(25)13-4-7-17-19(8-13)31-11-30-17/h4-9,15,20,22H,10-11H2,1-3H3 |
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InChI Key | VPEDPWUASQDKTN-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 dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. |
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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 | Dibenzylbutyrolactone lignans |
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Alternative Parents | |
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Substituents | - Dibenzylbutyrolactone
- Lignan lactone
- Benzyloxycarbonyl
- Dimethoxybenzene
- O-dimethoxybenzene
- Benzodioxole
- Phenoxy compound
- Phenol ether
- Aryl ketone
- Aryl alkyl ketone
- Anisole
- Methoxybenzene
- Alkyl aryl ether
- 1,3-dicarbonyl compound
- Dicarboxylic acid or derivatives
- Benzenoid
- Gamma butyrolactone
- Monocyclic benzene moiety
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Lactone
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Ether
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- 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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