Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 10:26:05 UTC |
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Updated at | 2022-09-09 10:26:06 UTC |
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NP-MRD ID | NP0283248 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3-[(acetyloxy)methyl]-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl}methyl acetate |
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Description | {3-[(Acetyloxy)methyl]-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl}methyl acetate belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. {3-[(Acetyloxy)methyl]-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC2=C(C=C1O)C(C(COC(C)=O)C(COC(C)=O)C2)C1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C25H30O9/c1-13(26)33-11-17-6-15-7-21(30-3)20(28)10-18(15)24(19(17)12-34-14(2)27)16-8-22(31-4)25(29)23(9-16)32-5/h7-10,17,19,24,28-29H,6,11-12H2,1-5H3 |
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Synonyms | Value | Source |
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{3-[(acetyloxy)methyl]-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl}methyl acetic acid | Generator |
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Chemical Formula | C25H30O9 |
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Average Mass | 474.5060 Da |
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Monoisotopic Mass | 474.18898 Da |
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IUPAC Name | {3-[(acetyloxy)methyl]-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl}methyl acetate |
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Traditional Name | {3-[(acetyloxy)methyl]-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C=C1O)C(C(COC(C)=O)C(COC(C)=O)C2)C1=CC(OC)=C(O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C25H30O9/c1-13(26)33-11-17-6-15-7-21(30-3)20(28)10-18(15)24(19(17)12-34-14(2)27)16-8-22(31-4)25(29)23(9-16)32-5/h7-10,17,19,24,28-29H,6,11-12H2,1-5H3 |
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InChI Key | BIFQTLQVGXVHMQ-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 | Not Available |
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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
- Methoxyphenol
- M-dimethoxybenzene
- Dimethoxybenzene
- Tetralin
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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