Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:18:16 UTC |
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Updated at | 2022-09-09 22:18:16 UTC |
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NP-MRD ID | NP0291276 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,3s,7r,11r,14r,15s,16r,20s)-11-phenyl-15-[(2e)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]docos-8(13)-ene-5,9,18,22-tetrone |
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Description | (1R,2S,3S,7R,11R,14R,15S,16R,20S)-11-phenyl-15-(3-phenylprop-2-enoyl)-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]Docos-8(13)-ene-5,9,18,22-tetrone belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review very few articles have been published on (1R,2S,3S,7R,11R,14R,15S,16R,20S)-11-phenyl-15-(3-phenylprop-2-enoyl)-4,12,19-trioxahexacyclo[13.6.1.0²,¹⁴.0³,⁷.0⁸,¹³.0¹⁶,²⁰]Docos-8(13)-ene-5,9,18,22-tetrone. |
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Structure | O=C(\C=C\C1=CC=CC=C1)[C@]12[C@H]3CC(=O)O[C@H]3C[C@H]([C@H]3[C@@H]4OC(=O)C[C@@H]4C4=C(O[C@H](CC4=O)C4=CC=CC=C4)[C@@H]13)C2=O InChI=1S/C34H28O8/c35-22-16-23(18-9-5-2-6-10-18)41-32-28(22)19-14-26(37)42-31(19)29-20-13-24-21(15-27(38)40-24)34(30(29)32,33(20)39)25(36)12-11-17-7-3-1-4-8-17/h1-12,19-21,23-24,29-31H,13-16H2/b12-11+/t19-,20-,21+,23-,24+,29-,30+,31-,34-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C34H28O8 |
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Average Mass | 564.5900 Da |
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Monoisotopic Mass | 564.17842 Da |
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IUPAC Name | (1R,2S,3S,7R,11R,14R,15S,16R,20S)-11-phenyl-15-[(2E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0^{2,14}.0^{3,7}.0^{8,13}.0^{16,20}]docos-8(13)-ene-5,9,18,22-tetrone |
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Traditional Name | (1R,2S,3S,7R,11R,14R,15S,16R,20S)-11-phenyl-15-[(2E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.0^{2,14}.0^{3,7}.0^{8,13}.0^{16,20}]docos-8(13)-ene-5,9,18,22-tetrone |
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CAS Registry Number | Not Available |
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SMILES | O=C(\C=C\C1=CC=CC=C1)[C@]12[C@H]3CC(=O)O[C@H]3C[C@H]([C@H]3[C@@H]4OC(=O)C[C@@H]4C4=C(O[C@H](CC4=O)C4=CC=CC=C4)[C@@H]13)C2=O |
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InChI Identifier | InChI=1S/C34H28O8/c35-22-16-23(18-9-5-2-6-10-18)41-32-28(22)19-14-26(37)42-31(19)29-20-13-24-21(15-27(38)40-24)34(30(29)32,33(20)39)25(36)12-11-17-7-3-1-4-8-17/h1-12,19-21,23-24,29-31H,13-16H2/b12-11+/t19-,20-,21+,23-,24+,29-,30+,31-,34-/m1/s1 |
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InChI Key | YGCDQSYKYWKEBZ-VHRRPMRXSA-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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Eicosanoids |
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Direct Parent | Prostaglandins and related compounds |
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Alternative Parents | |
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Substituents | - Prostaglandin skeleton
- Styrene
- Dihydropyranone
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Benzenoid
- Acryloyl-group
- Enone
- Vinylogous ester
- Tetrahydrofuran
- Alpha,beta-unsaturated ketone
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- 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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