Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 04:46:51 UTC |
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Updated at | 2022-09-10 04:46:51 UTC |
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NP-MRD ID | NP0295663 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2s)-2-[(3r,5s)-3-hydroxy-5-methoxy-2-oxopyrrolidin-1-yl]-2,5-dihydrofuran-3-yl]methyl 1h-pyrrole-2-carboxylate |
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Description | [(2S)-2-[(3R,5S)-3-hydroxy-5-methoxy-2-oxopyrrolidin-1-yl]-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof). [(2s)-2-[(3r,5s)-3-hydroxy-5-methoxy-2-oxopyrrolidin-1-yl]-2,5-dihydrofuran-3-yl]methyl 1h-pyrrole-2-carboxylate is found in Brachystemma calycinum. Based on a literature review very few articles have been published on [(2S)-2-[(3R,5S)-3-hydroxy-5-methoxy-2-oxopyrrolidin-1-yl]-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate. |
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Structure | CO[C@H]1C[C@@H](O)C(=O)N1[C@H]1OCC=C1COC(=O)C1=CC=CN1 InChI=1S/C15H18N2O6/c1-21-12-7-11(18)13(19)17(12)14-9(4-6-22-14)8-23-15(20)10-3-2-5-16-10/h2-5,11-12,14,16,18H,6-8H2,1H3/t11-,12+,14+/m1/s1 |
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Synonyms | Value | Source |
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[(2S)-2-[(3R,5S)-3-Hydroxy-5-methoxy-2-oxopyrrolidin-1-yl]-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylic acid | Generator |
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Chemical Formula | C15H18N2O6 |
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Average Mass | 322.3170 Da |
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Monoisotopic Mass | 322.11649 Da |
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IUPAC Name | [(2S)-2-[(3R,5S)-3-hydroxy-5-methoxy-2-oxopyrrolidin-1-yl]-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate |
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Traditional Name | [(2S)-2-[(3R,5S)-3-hydroxy-5-methoxy-2-oxopyrrolidin-1-yl]-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1C[C@@H](O)C(=O)N1[C@H]1OCC=C1COC(=O)C1=CC=CN1 |
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InChI Identifier | InChI=1S/C15H18N2O6/c1-21-12-7-11(18)13(19)17(12)14-9(4-6-22-14)8-23-15(20)10-3-2-5-16-10/h2-5,11-12,14,16,18H,6-8H2,1H3/t11-,12+,14+/m1/s1 |
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InChI Key | XXNXFWDNPYKFDJ-DYEKYZERSA-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 pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrroles |
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Sub Class | Pyrrole carboxylic acids and derivatives |
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Direct Parent | Pyrrole carboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Pyrrole-2-carboxylic acid or derivatives
- Pyrrolidone
- 2-pyrrolidone
- Substituted pyrrole
- N-alkylpyrrolidine
- Dihydrofuran
- Pyrrolidine
- Tertiary carboxylic acid amide
- Heteroaromatic compound
- Carboxamide group
- Secondary alcohol
- Carboxylic acid ester
- Lactam
- Oxacycle
- Azacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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