Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 05:01:47 UTC |
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Updated at | 2022-09-10 05:01:47 UTC |
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NP-MRD ID | NP0295820 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate |
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Description | 1,3-Bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is found in Incarvillea sinensis. 1,3-Bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is a very strong basic compound (based on its pKa). |
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Structure | CC1C(CC2C1CN(C)CC2C)OC(=O)C1C(C(C1C1=CC=C(O)C=C1)C(=O)OC1CC2C(CN(C)CC2C)C1C)C1=CC=C(O)C=C1 InChI=1S/C40H54N2O6/c1-21-17-41(5)19-31-23(3)33(15-29(21)31)47-39(45)37-35(25-7-11-27(43)12-8-25)38(36(37)26-9-13-28(44)14-10-26)40(46)48-34-16-30-22(2)18-42(6)20-32(30)24(34)4/h7-14,21-24,29-38,43-44H,15-20H2,1-6H3 |
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Synonyms | Value | Source |
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1,3-Bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylic acid | Generator |
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Chemical Formula | C40H54N2O6 |
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Average Mass | 658.8800 Da |
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Monoisotopic Mass | 658.39819 Da |
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IUPAC Name | 1,3-bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate |
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Traditional Name | 1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate |
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CAS Registry Number | Not Available |
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SMILES | CC1C(CC2C1CN(C)CC2C)OC(=O)C1C(C(C1C1=CC=C(O)C=C1)C(=O)OC1CC2C(CN(C)CC2C)C1C)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C40H54N2O6/c1-21-17-41(5)19-31-23(3)33(15-29(21)31)47-39(45)37-35(25-7-11-27(43)12-8-25)38(36(37)26-9-13-28(44)14-10-26)40(46)48-34-16-30-22(2)18-42(6)20-32(30)24(34)4/h7-14,21-24,29-38,43-44H,15-20H2,1-6H3 |
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InChI Key | WIWBHTSWIXPGLX-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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | 1-hydroxy-2-unsubstituted benzenoids |
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Direct Parent | 1-hydroxy-2-unsubstituted benzenoids |
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Alternative Parents | |
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Substituents | - 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Piperidine
- Amino acid or derivatives
- Carboxylic acid ester
- Tertiary amine
- Tertiary aliphatic amine
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Amine
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen 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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