| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 01:04:41 UTC |
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| Updated at | 2022-09-07 01:04:42 UTC |
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| NP-MRD ID | NP0241093 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2s)-n,1-dimethyl-n-[(1e)-2-(2,3,4-tribromo-5-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide |
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| Description | (2S)-N,1-dimethyl-N-[(E)-2-(2,3,4-tribromo-5-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2S)-N,1-dimethyl-N-[(E)-2-(2,3,4-tribromo-5-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide. |
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| Structure | COC1=CC(\C=C\N(C)C(=O)[C@@H]2CCCN2C)=C(Br)C(Br)=C1Br InChI=1S/C16H19Br3N2O2/c1-20-7-4-5-11(20)16(22)21(2)8-6-10-9-12(23-3)14(18)15(19)13(10)17/h6,8-9,11H,4-5,7H2,1-3H3/b8-6+/t11-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H19Br3N2O2 |
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| Average Mass | 511.0520 Da |
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| Monoisotopic Mass | 507.89967 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(\C=C\N(C)C(=O)[C@@H]2CCCN2C)=C(Br)C(Br)=C1Br |
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| InChI Identifier | InChI=1S/C16H19Br3N2O2/c1-20-7-4-5-11(20)16(22)21(2)8-6-10-9-12(23-3)14(18)15(19)13(10)17/h6,8-9,11H,4-5,7H2,1-3H3/b8-6+/t11-/m0/s1 |
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| InChI Key | GLXFJBRUDZJHSD-IOCXFXADSA-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 proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Amino acids, peptides, and analogues |
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| Direct Parent | Proline and derivatives |
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| Alternative Parents | |
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| Substituents | - Proline or derivatives
- Alpha-amino acid amide
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine-2-carboxamide
- Styrene
- Alkyl aryl ether
- Halobenzene
- Bromobenzene
- Aryl bromide
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Organoheterocyclic compound
- Ether
- Organonitrogen compound
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Amine
- Organobromide
- Organohalogen compound
- 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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