Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:20:17 UTC |
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Updated at | 2021-06-30 00:18:02 UTC |
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NP-MRD ID | NP0042757 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | pyrrolizilactone |
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Provided By | JEOL Database |
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Description | Pyrrolizilactone belongs to the class of organic compounds known as pyrrolizidinones. Pyrrolizidinones are compounds containing a pyrrolizidine moiety which bears a ketone. Pyrrolizidine is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom. pyrrolizilactone is found in fungal strain RKB3564. It was first documented in 2013 (PMID: 24166831). Based on a literature review very few articles have been published on Pyrrolizilactone (PMID: 23715039). |
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Structure | [H]O[C@@]12N3C(=O)[C@@]([H])(C(=O)[C@@]4([H])[C@@]([H])(C(=C([H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]45[H])C([H])([H])[H])C([H])([H])[H])[C@]1([H])OC(=O)[C@]2([H])C([H])([H])C3([H])[H] InChI=1S/C24H33NO5/c1-11-8-12(2)18-16(14(4)13(3)10-23(18,5)9-11)19(26)17-20-24(29)15(22(28)30-20)6-7-25(24)21(17)27/h10-12,14-18,20,29H,6-9H2,1-5H3/t11-,12+,14+,15-,16-,17-,18+,20-,23-,24+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H33NO5 |
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Average Mass | 415.5300 Da |
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Monoisotopic Mass | 415.23587 Da |
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IUPAC Name | (3R,4S,7R,10R)-3-[(1S,2S,4aR,6S,8R,8aR)-2,3,4a,6,8-pentamethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.0^{4,10}]decane-2,6-dione |
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Traditional Name | (3R,4S,7R,10R)-3-[(1S,2S,4aR,6S,8R,8aR)-2,3,4a,6,8-pentamethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.0^{4,10}]decane-2,6-dione |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]12N3C(=O)[C@@]([H])(C(=O)[C@@]4([H])[C@@]([H])(C(=C([H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]45[H])C([H])([H])[H])C([H])([H])[H])[C@]1([H])OC(=O)[C@]2([H])C([H])([H])C3([H])[H] |
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InChI Identifier | InChI=1S/C24H33NO5/c1-11-8-12(2)18-16(14(4)13(3)10-23(18,5)9-11)19(26)17-20-24(29)15(22(28)30-20)6-7-25(24)21(17)27/h10-12,14-18,20,29H,6-9H2,1-5H3/t11-,12+,14+,15-,16-,17-,18+,20-,23-,24+/m0/s1 |
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InChI Key | JBKBXMQKJLCRKG-BLRGGNKRSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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fungal strain RKB3564 | JEOL database | - Nogawa, T., et. al, J. Antibiotics, 66, 621 (2013)
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Chemical Taxonomy |
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Classification | Not classified |
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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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