| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:20:26 UTC |
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| Updated at | 2022-09-12 14:20:26 UTC |
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| NP-MRD ID | NP0329707 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4-[4-(acetyloxy)-3-methoxyphenyl]-1,7-dimethoxy-1h,3h,3ah,4h,9h,9ah-naphtho[2,3-c]furan-6-yl acetate |
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| Description | 4-[4-(Acetyloxy)-3-methoxyphenyl]-1,7-dimethoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-6-yl acetate belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. 4-[4-(acetyloxy)-3-methoxyphenyl]-1,7-dimethoxy-1h,3h,3ah,4h,9h,9ah-naphtho[2,3-c]furan-6-yl acetate is found in Lepidothamnus intermedius. 4-[4-(Acetyloxy)-3-methoxyphenyl]-1,7-dimethoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-6-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1OCC2C1CC1=CC(OC)=C(OC(C)=O)C=C1C2C1=CC=C(OC(C)=O)C(OC)=C1 InChI=1S/C25H28O8/c1-13(26)32-20-7-6-15(9-21(20)28-3)24-17-11-23(33-14(2)27)22(29-4)10-16(17)8-18-19(24)12-31-25(18)30-5/h6-7,9-11,18-19,24-25H,8,12H2,1-5H3 |
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| Synonyms | | Value | Source |
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| 4-[4-(Acetyloxy)-3-methoxyphenyl]-1,7-dimethoxy-1H,3H,3ah,4H,9H,9ah-naphtho[2,3-c]furan-6-yl acetic acid | Generator |
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| Chemical Formula | C25H28O8 |
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| Average Mass | 456.4910 Da |
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| Monoisotopic Mass | 456.17842 Da |
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| IUPAC Name | 4-[4-(acetyloxy)-3-methoxyphenyl]-1,7-dimethoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-6-yl acetate |
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| Traditional Name | 4-[4-(acetyloxy)-3-methoxyphenyl]-1,7-dimethoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-6-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1OCC2C1CC1=CC(OC)=C(OC(C)=O)C=C1C2C1=CC=C(OC(C)=O)C(OC)=C1 |
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| InChI Identifier | InChI=1S/C25H28O8/c1-13(26)32-20-7-6-15(9-21(20)28-3)24-17-11-23(33-14(2)27)22(29-4)10-16(17)8-18-19(24)12-31-25(18)30-5/h6-7,9-11,18-19,24-25H,8,12H2,1-5H3 |
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| InChI Key | QFTGGWJREMMXRH-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
- Naphthofuran
- Tetralin
- Phenol ester
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Tetrahydrofuran
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Ether
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- 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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