Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 04:06:37 UTC |
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Updated at | 2022-09-10 04:06:37 UTC |
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NP-MRD ID | NP0295223 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-(2-{[3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid |
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Description | 1-(2-{[3-(3-Chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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 1-(2-{[3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidic acid. |
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Structure | CC(C)CC(N=C(O)C(O)CC1=CC=C(O)C(Cl)=C1)C(=O)N1C2CC(O)CCC2CC1C(O)=N InChI=1S/C24H34ClN3O6/c1-12(2)7-17(27-23(33)21(31)9-13-3-6-20(30)16(25)8-13)24(34)28-18-11-15(29)5-4-14(18)10-19(28)22(26)32/h3,6,8,12,14-15,17-19,21,29-31H,4-5,7,9-11H2,1-2H3,(H2,26,32)(H,27,33) |
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Synonyms | Value | Source |
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1-(2-{[3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidate | Generator |
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Chemical Formula | C24H34ClN3O6 |
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Average Mass | 496.0000 Da |
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Monoisotopic Mass | 495.21361 Da |
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IUPAC Name | 1-(2-{[3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidic acid |
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Traditional Name | 1-(2-{[3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(N=C(O)C(O)CC1=CC=C(O)C(Cl)=C1)C(=O)N1C2CC(O)CCC2CC1C(O)=N |
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InChI Identifier | InChI=1S/C24H34ClN3O6/c1-12(2)7-17(27-23(33)21(31)9-13-3-6-20(30)16(25)8-13)24(34)28-18-11-15(29)5-4-14(18)10-19(28)22(26)32/h3,6,8,12,14-15,17-19,21,29-31H,4-5,7,9-11H2,1-2H3,(H2,26,32)(H,27,33) |
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InChI Key | JEQFQALMOOSYPM-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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 | Leucine and derivatives |
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Alternative Parents | |
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Substituents | - Leucine or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Indole or derivatives
- 2-chlorophenol
- N-acylpyrrolidine
- 2-halophenol
- 1-hydroxy-2-unsubstituted benzenoid
- Chlorobenzene
- Phenol
- Halobenzene
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Cyclic alcohol
- Pyrrolidine
- Tertiary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Carboximidic acid
- Carboximidic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Alcohol
- Carbonyl group
- Organopnictogen compound
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen 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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