Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 19:37:15 UTC |
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Updated at | 2022-09-10 19:37:15 UTC |
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NP-MRD ID | NP0304491 |
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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-ethoxy-7-methoxy-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-ethoxy-7-methoxy-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-ethoxy-7-methoxy-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-ethoxy-7-methoxy-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 | CCOC1OCC2C1CC1=CC(OC)=C(OC(C)=O)C=C1C2C1=CC=C(OC(C)=O)C(OC)=C1 InChI=1S/C26H30O8/c1-6-31-26-19-9-17-11-23(30-5)24(34-15(3)28)12-18(17)25(20(19)13-32-26)16-7-8-21(33-14(2)27)22(10-16)29-4/h7-8,10-12,19-20,25-26H,6,9,13H2,1-5H3 |
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Synonyms | Value | Source |
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4-[4-(Acetyloxy)-3-methoxyphenyl]-1-ethoxy-7-methoxy-1H,3H,3ah,4H,9H,9ah-naphtho[2,3-c]furan-6-yl acetic acid | Generator |
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Chemical Formula | C26H30O8 |
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Average Mass | 470.5180 Da |
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Monoisotopic Mass | 470.19407 Da |
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IUPAC Name | 4-[4-(acetyloxy)-3-methoxyphenyl]-1-ethoxy-7-methoxy-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-ethoxy-7-methoxy-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 | CCOC1OCC2C1CC1=CC(OC)=C(OC(C)=O)C=C1C2C1=CC=C(OC(C)=O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C26H30O8/c1-6-31-26-19-9-17-11-23(30-5)24(34-15(3)28)12-18(17)25(20(19)13-32-26)16-7-8-21(33-14(2)27)22(10-16)29-4/h7-8,10-12,19-20,25-26H,6,9,13H2,1-5H3 |
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InChI Key | XOVVANRAARCFBI-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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