Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 00:32:04 UTC |
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Updated at | 2021-07-15 16:45:50 UTC |
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NP-MRD ID | NP0003224 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Cryptocin |
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Provided By | NPAtlas |
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Description | (5S)-3-[(1S,2S,4aR,6S,8aS)-1,2,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-[(1R)-1-hydroxyethyl]-1-methylpyrrolidine-2,4-dione belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Cryptocin is found in Cryptosporiopsis sp. It was first documented in 2000 (PMID: 10754679). Based on a literature review very few articles have been published on (5S)-3-[(1S,2S,4aR,6S,8aS)-1,2,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-[(1R)-1-hydroxyethyl]-1-methylpyrrolidine-2,4-dione. |
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Structure | [H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N(C(=O)[C@]([H])(C(=O)[C@@]2(C([H])([H])[H])[C@]([H])(C([H])=C([H])[C@@]3([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])C([H])([H])[H])C1=O)C([H])([H])[H] InChI=1S/C21H31NO4/c1-11-6-9-15-14(10-11)8-7-12(2)21(15,4)19(25)16-18(24)17(13(3)23)22(5)20(16)26/h7-8,11-17,23H,6,9-10H2,1-5H3/t11-,12-,13+,14-,15-,16-,17-,21-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H31NO4 |
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Average Mass | 361.4820 Da |
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Monoisotopic Mass | 361.22531 Da |
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IUPAC Name | (3R,5S)-3-[(1S,2S,4aR,6S,8aS)-1,2,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-[(1R)-1-hydroxyethyl]-1-methylpyrrolidine-2,4-dione |
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Traditional Name | (3R,5S)-3-[(1S,2S,4aR,6S,8aS)-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-[(1R)-1-hydroxyethyl]-1-methylpyrrolidine-2,4-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](O)[C@@H]1N(C)C(=O)C(C(=O)[C@@]2(C)[C@@H](C)C=C[C@H]3C[C@@H](C)CC[C@H]23)C1=O |
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InChI Identifier | InChI=1S/C21H31NO4/c1-11-6-9-15-14(10-11)8-7-12(2)21(15,4)19(25)16-18(24)17(13(3)23)22(5)20(16)26/h7-8,11-17,23H,6,9-10H2,1-5H3/t11-,12-,13+,14-,15-,16?,17-,21-/m0/s1 |
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InChI Key | MQFIBLPYJVBNLZ-ALGQCLKLSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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Species Where Detected | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Beta-diketones |
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Alternative Parents | |
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Substituents | - 1,3-diketone
- Pyrrolidone
- 2-pyrrolidone
- 3-pyrrolidone
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Ketone
- Lactam
- Secondary alcohol
- Cyclic ketone
- Azacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organic oxide
- Organic nitrogen compound
- Organonitrogen compound
- Alcohol
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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