Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 11:16:49 UTC |
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Updated at | 2022-09-12 11:16:49 UTC |
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NP-MRD ID | NP0328109 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-{[5-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-5-hydroxy-6-methyl-1,6-dihydropyrazin-2-one |
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Description | 3-{[5-(3-Chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-5-hydroxy-6-methyl-1,2,3,6-tetrahydropyrazin-2-one belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 3-{[5-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-5-hydroxy-6-methyl-1,6-dihydropyrazin-2-one is found in Aspergillus stellatus. 3-{[5-(3-Chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-5-hydroxy-6-methyl-1,2,3,6-tetrahydropyrazin-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1NC(=O)C(NC1=O)=CC1=C(NC2=CC=C(CC(O)C(C)(C)Cl)C=C12)C(C)(C)C=C InChI=1S/C24H30ClN3O3/c1-7-23(3,4)20-16(12-18-22(31)26-13(2)21(30)28-18)15-10-14(8-9-17(15)27-20)11-19(29)24(5,6)25/h7-10,12-13,19,27,29H,1,11H2,2-6H3,(H,26,31)(H,28,30) |
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Synonyms | Not Available |
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Chemical Formula | C24H30ClN3O3 |
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Average Mass | 443.9700 Da |
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Monoisotopic Mass | 443.19757 Da |
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IUPAC Name | 3-{[5-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-6-methylpiperazine-2,5-dione |
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Traditional Name | 3-{[5-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-6-methylpiperazine-2,5-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1NC(=O)C(NC1=O)=CC1=C(NC2=CC=C(CC(O)C(C)(C)Cl)C=C12)C(C)(C)C=C |
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InChI Identifier | InChI=1S/C24H30ClN3O3/c1-7-23(3,4)20-16(12-18-22(31)26-13(2)21(30)28-18)15-10-14(8-9-17(15)27-20)11-19(29)24(5,6)25/h7-10,12-13,19,27,29H,1,11H2,2-6H3,(H,26,31)(H,28,30) |
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InChI Key | DKFVASQTSIAAEU-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. |
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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 | Alpha amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Alpha-amino acid or derivatives
- Indole
- Indole or derivatives
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Cyclic carboximidic acid
- Pyrrole
- Carboxamide group
- Chlorohydrin
- Halohydrin
- Lactam
- Secondary carboxylic acid amide
- Secondary alcohol
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organochloride
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen 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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