Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:35:42 UTC |
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Updated at | 2022-09-09 22:35:42 UTC |
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NP-MRD ID | NP0291481 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e,6r)-n-[(3r,7s,10r)-2,9-dihydroxy-3-isopropyl-7-methyl-5,6-dioxo-1,4,8-triazacyclotrideca-1,8-dien-10-yl]-6-methyloct-2-enimidic acid |
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Description | (2E,6R)-N-[(3R,7S,10R)-2,9-dihydroxy-7-methyl-5,6-dioxo-3-(propan-2-yl)-1,4,8-triazacyclotrideca-1,8-dien-10-yl]-6-methyloct-2-enimidic acid belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. (2e,6r)-n-[(3r,7s,10r)-2,9-dihydroxy-3-isopropyl-7-methyl-5,6-dioxo-1,4,8-triazacyclotrideca-1,8-dien-10-yl]-6-methyloct-2-enimidic acid is found in Streptomyces eurythermus. Based on a literature review very few articles have been published on (2E,6R)-N-[(3R,7S,10R)-2,9-dihydroxy-7-methyl-5,6-dioxo-3-(propan-2-yl)-1,4,8-triazacyclotrideca-1,8-dien-10-yl]-6-methyloct-2-enimidic acid. |
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Structure | CC[C@@H](C)CC\C=C\C(O)=N[C@@H]1CCCN=C(O)[C@H](NC(=O)C(=O)[C@H](C)N=C1O)C(C)C InChI=1S/C23H38N4O5/c1-6-15(4)10-7-8-12-18(28)26-17-11-9-13-24-22(31)19(14(2)3)27-23(32)20(29)16(5)25-21(17)30/h8,12,14-17,19H,6-7,9-11,13H2,1-5H3,(H,24,31)(H,25,30)(H,26,28)(H,27,32)/b12-8+/t15-,16+,17-,19-/m1/s1 |
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Synonyms | Value | Source |
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(2E,6R)-N-[(3R,7S,10R)-2,9-Dihydroxy-7-methyl-5,6-dioxo-3-(propan-2-yl)-1,4,8-triazacyclotrideca-1,8-dien-10-yl]-6-methyloct-2-enimidate | Generator |
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Chemical Formula | C23H38N4O5 |
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Average Mass | 450.5800 Da |
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Monoisotopic Mass | 450.28422 Da |
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IUPAC Name | (2E,6R)-N-[(3R,7S,10R)-2,9-dihydroxy-7-methyl-5,6-dioxo-3-(propan-2-yl)-1,4,8-triazacyclotrideca-1,8-dien-10-yl]-6-methyloct-2-enimidic acid |
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Traditional Name | (2E,6R)-N-[(3R,7S,10R)-2,9-dihydroxy-3-isopropyl-7-methyl-5,6-dioxo-1,4,8-triazacyclotrideca-1,8-dien-10-yl]-6-methyloct-2-enimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)CC\C=C\C(O)=N[C@@H]1CCCN=C(O)[C@H](NC(=O)C(=O)[C@H](C)N=C1O)C(C)C |
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InChI Identifier | InChI=1S/C23H38N4O5/c1-6-15(4)10-7-8-12-18(28)26-17-11-9-13-24-22(31)19(14(2)3)27-23(32)20(29)16(5)25-21(17)30/h8,12,14-17,19H,6-7,9-11,13H2,1-5H3,(H,24,31)(H,25,30)(H,26,28)(H,27,32)/b12-8+/t15-,16+,17-,19-/m1/s1 |
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InChI Key | AYUSCZXMHKYUPT-CENUULQPSA-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 macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolactams |
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Sub Class | Not Available |
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Direct Parent | Macrolactams |
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Alternative Parents | |
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Substituents | - Macrolactam
- Cyclic carboximidic acid
- Cyclic ketone
- Secondary carboxylic acid amide
- Lactam
- Ketone
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboxylic acid derivative
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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