Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 23:57:27 UTC |
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Updated at | 2022-09-03 23:57:27 UTC |
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NP-MRD ID | NP0184753 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-(1s,7ar)-hexahydro-1h-pyrrolizin-1-ylmethyl 4-methyl (2r)-2-benzyl-2-hydroxybutanedioate |
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Description | 1-[(1S,7aR)-hexahydro-1H-pyrrolizin-1-yl]methyl 4-methyl (2R)-2-benzyl-2-hydroxybutanedioate 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. 1-(1s,7ar)-hexahydro-1h-pyrrolizin-1-ylmethyl 4-methyl (2r)-2-benzyl-2-hydroxybutanedioate is found in Phalaenopsis taenialis. Based on a literature review very few articles have been published on 1-[(1S,7aR)-hexahydro-1H-pyrrolizin-1-yl]methyl 4-methyl (2R)-2-benzyl-2-hydroxybutanedioate. |
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Structure | COC(=O)C[C@](O)(CC1=CC=CC=C1)C(=O)OC[C@H]1CCN2CCC[C@H]12 InChI=1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3/t16-,17-,20-/m1/s1 |
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Synonyms | Value | Source |
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1-[(1S,7AR)-hexahydro-1H-pyrrolizin-1-yl]methyl 4-methyl (2R)-2-benzyl-2-hydroxybutanedioic acid | Generator |
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Chemical Formula | C20H27NO5 |
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Average Mass | 361.4380 Da |
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Monoisotopic Mass | 361.18892 Da |
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IUPAC Name | 1-[(1S,7aR)-hexahydro-1H-pyrrolizin-1-yl]methyl 4-methyl (2R)-2-benzyl-2-hydroxybutanedioate |
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Traditional Name | 1-(1S,7aR)-hexahydro-1H-pyrrolizin-1-ylmethyl 4-methyl (2R)-2-benzyl-2-hydroxybutanedioate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C[C@](O)(CC1=CC=CC=C1)C(=O)OC[C@H]1CCN2CCC[C@H]12 |
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InChI Identifier | InChI=1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3/t16-,17-,20-/m1/s1 |
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InChI Key | DGURJYWVIFRGSZ-MBOZVWFJSA-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
- Fatty acid ester
- Fatty acid methyl ester
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- N-alkylpyrrolidine
- Fatty acyl
- Benzenoid
- Pyrrolidine
- Tertiary alcohol
- Methyl ester
- Tertiary aliphatic amine
- Tertiary amine
- Amino acid or derivatives
- Carboxylic acid ester
- Azacycle
- Carboxylic acid derivative
- Amine
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Carbonyl group
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- 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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