Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 01:06:09 UTC |
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Updated at | 2022-09-02 01:06:09 UTC |
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NP-MRD ID | NP0145825 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r)-2-[(3r,4s)-3-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid |
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Description | (2R)-2-(3-{[(1R)-2-(3,4-Dihydroxyphenyl)-1-carboxyethyl]oxycarbonyl}(4S,3R)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy(2-3,4-dihydronaphthylcarbonyloxy))-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. (2r)-2-[(3r,4s)-3-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid is found in Arnebia euchroma and Lithospermum erythrorhizon. Based on a literature review very few articles have been published on (2R)-2-(3-{[(1R)-2-(3,4-Dihydroxyphenyl)-1-carboxyethyl]oxycarbonyl}(4S,3R)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy(2-3,4-dihydronaphthylcarbonyloxy))-3-(3,4-dihydroxyphenyl)propanoic acid. |
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Structure | OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)[C@@H]1[C@@H](C2=CC=C(O)C(O)=C2)C2=CC(O)=C(O)C=C2C=C1C(=O)O[C@H](CC1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C36H30O16/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48)/t29-,30-,31+,32+/m1/s1 |
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Synonyms | Value | Source |
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(2R)-2-(3-{[(1R)-2-(3,4-dihydroxyphenyl)-1-carboxyethyl]oxycarbonyl}(4S,3R)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy(2-3,4-dihydronaphthylcarbonyloxy))-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 | (2R)-2-[(3R,4S)-3-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid |
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Traditional Name | (2R)-2-[(3R,4S)-3-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-4-(3,4-dihydroxyphenyl)-6,7-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@@H](CC1=CC=C(O)C(O)=C1)OC(=O)[C@@H]1[C@@H](C2=CC=C(O)C(O)=C2)C2=CC(O)=C(O)C=C2C=C1C(=O)O[C@H](CC1=CC=C(O)C(O)=C1)C(O)=O |
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InChI Identifier | InChI=1S/C36H30O16/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48)/t29-,30-,31+,32+/m1/s1 |
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InChI Key | VKWZFIDWHLCPHJ-ZRTHHSRSSA-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
- 2-naphthol
- 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
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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