Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 19:36:36 UTC |
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Updated at | 2022-09-10 19:36:37 UTC |
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NP-MRD ID | NP0304484 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {7-[(2-phenylacetyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2,3-dihydroxy-2-methylbutanoate |
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Description | {7-[(2-Phenylacetyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2,3-dihydroxy-2-methylbutanoate belongs to the class of organic compounds known as pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom. {7-[(2-phenylacetyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2,3-dihydroxy-2-methylbutanoate is found in Ipomoea hederifolia. {7-[(2-Phenylacetyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2,3-dihydroxy-2-methylbutanoate is a very strong basic compound (based on its pKa). |
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Structure | CC(O)C(C)(O)C(=O)OCC1CCN2CCC(OC(=O)CC3=CC=CC=C3)C12 InChI=1S/C21H29NO6/c1-14(23)21(2,26)20(25)27-13-16-8-10-22-11-9-17(19(16)22)28-18(24)12-15-6-4-3-5-7-15/h3-7,14,16-17,19,23,26H,8-13H2,1-2H3 |
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Synonyms | Value | Source |
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{7-[(2-phenylacetyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2,3-dihydroxy-2-methylbutanoic acid | Generator |
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Chemical Formula | C21H29NO6 |
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Average Mass | 391.4640 Da |
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Monoisotopic Mass | 391.19949 Da |
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IUPAC Name | {7-[(2-phenylacetyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2,3-dihydroxy-2-methylbutanoate |
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Traditional Name | {7-[(2-phenylacetyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2,3-dihydroxy-2-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(O)C(C)(O)C(=O)OCC1CCN2CCC(OC(=O)CC3=CC=CC=C3)C12 |
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InChI Identifier | InChI=1S/C21H29NO6/c1-14(23)21(2,26)20(25)27-13-16-8-10-22-11-9-17(19(16)22)28-18(24)12-15-6-4-3-5-7-15/h3-7,14,16-17,19,23,26H,8-13H2,1-2H3 |
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InChI Key | ZIZWTEQHLVZFMT-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 pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolizidines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolizidines |
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Alternative Parents | |
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Substituents | - Pyrrolizidine
- Beta-hydroxy acid
- Fatty acid ester
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Hydroxy acid
- Fatty acyl
- Benzenoid
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary alcohol
- Tertiary aliphatic amine
- Secondary alcohol
- 1,2-diol
- Tertiary amine
- Amino acid or derivatives
- Carboxylic acid ester
- Azacycle
- Carboxylic acid derivative
- Alcohol
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Amine
- 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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