Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 11:30:04 UTC |
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Updated at | 2022-09-02 11:30:05 UTC |
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NP-MRD ID | NP0154568 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-4-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid |
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Description | 2-(3-{[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-1-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. 2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-4-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid is found in Salvia yunnanensis. Based on a literature review very few articles have been published on 2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-1-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid. |
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Structure | OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)C1C(C2=CC=C(O)C(O)=C2)C2=C(O)C(O)=CC=C2C=C1C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)29(18-3-7-22(39)26(43)14-18)31(19)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48) |
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Synonyms | Value | Source |
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2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-1-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoate | Generator |
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Chemical Formula | C36H30O16 |
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Average Mass | 718.6200 Da |
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Monoisotopic Mass | 718.15338 Da |
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IUPAC Name | 2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-4-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid |
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Traditional Name | 2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-4-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)C1C(C2=CC=C(O)C(O)=C2)C2=C(O)C(O)=CC=C2C=C1C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O |
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InChI Identifier | InChI=1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)29(18-3-7-22(39)26(43)14-18)31(19)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48) |
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InChI Key | CWAPEEAMMSAHDI-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
- 2-naphthalenecarboxylic acid
- 2-naphthalenecarboxylic acid or derivatives
- Tetracarboxylic acid or derivatives
- 3-phenylpropanoic-acid
- Naphthalene
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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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