| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 04:40:31 UTC |
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| Updated at | 2022-09-11 04:40:31 UTC |
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| NP-MRD ID | NP0309816 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1-{2-[(2e)-4-hydroxy-4-(methoxymethyl)-1-methyl-5-oxopyrrolidin-2-ylidene]acetyl}-4-methoxy-5h-pyrrol-2-one |
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| Description | Pukeleimide C belongs to the class of organic compounds known as n-substituted carboxylic acid imides. N-substituted carboxylic acid imides are compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H). Based on a literature review very few articles have been published on Pukeleimide C. |
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| Structure | COCC1(O)C\C(=C/C(=O)N2CC(OC)=CC2=O)N(C)C1=O InChI=1S/C14H18N2O6/c1-15-9(6-14(20,8-21-2)13(15)19)4-11(17)16-7-10(22-3)5-12(16)18/h4-5,20H,6-8H2,1-3H3/b9-4+ |
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| Synonyms | Not Available |
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| Chemical Formula | C14H18N2O6 |
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| Average Mass | 310.3060 Da |
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| Monoisotopic Mass | 310.11649 Da |
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| IUPAC Name | 1-{2-[(2E)-4-hydroxy-4-(methoxymethyl)-1-methyl-5-oxopyrrolidin-2-ylidene]acetyl}-4-methoxy-2,5-dihydro-1H-pyrrol-2-one |
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| Traditional Name | 1-{2-[(2E)-4-hydroxy-4-(methoxymethyl)-1-methyl-5-oxopyrrolidin-2-ylidene]acetyl}-4-methoxy-5H-pyrrol-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | COCC1(O)C\C(=C/C(=O)N2CC(OC)=CC2=O)N(C)C1=O |
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| InChI Identifier | InChI=1S/C14H18N2O6/c1-15-9(6-14(20,8-21-2)13(15)19)4-11(17)16-7-10(22-3)5-12(16)18/h4-5,20H,6-8H2,1-3H3/b9-4+ |
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| InChI Key | GVPMLCNQCGYKQV-RUDMXATFSA-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 n-substituted carboxylic acid imides. N-substituted carboxylic acid imides are compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H). |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Carboxylic acid derivatives |
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| Direct Parent | N-substituted carboxylic acid imides |
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| Alternative Parents | |
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| Substituents | - Carboxylic acid imide, n-substituted
- Pyrrolidone
- 2-pyrrolidone
- N-alkylpyrrolidine
- Dicarboximide
- Pyrrolidine
- Pyrroline
- Tertiary alcohol
- Tertiary carboxylic acid amide
- Vinylogous amide
- Vinylogous ester
- Lactam
- Carboxamide group
- Dialkyl ether
- Ether
- Organoheterocyclic compound
- Azacycle
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic 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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