Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 06:13:46 UTC |
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Updated at | 2022-09-12 06:13:46 UTC |
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NP-MRD ID | NP0325458 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,3r,5r,6s,10s,16s)-2,6-dimethyl-8-azahexacyclo[11.5.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]icos-13(19)-ene-14,20-dione |
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Description | (1S,2S,3R,5R,6S,10S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]Icos-13(19)-ene-14,20-dione belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen. Based on a literature review very few articles have been published on (1S,2S,3R,5R,6S,10S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]Icos-13(19)-ene-14,20-dione. |
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Structure | C[C@@H]1CN2C[C@H]3CCC4=C5[C@@H](CC[C@]55C(=O)[C@@H]1C[C@@H]2[C@@]35C)CC4=O InChI=1S/C21H27NO2/c1-11-9-22-10-13-3-4-14-16(23)7-12-5-6-21(18(12)14)19(24)15(11)8-17(22)20(13,21)2/h11-13,15,17H,3-10H2,1-2H3/t11-,12+,13-,15-,17-,20-,21-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H27NO2 |
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Average Mass | 325.4520 Da |
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Monoisotopic Mass | 325.20418 Da |
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IUPAC Name | (1S,2S,3R,5R,6S,10S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.1^{1,5}.0^{2,10}.0^{3,8}.0^{16,19}]icos-13(19)-ene-14,20-dione |
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Traditional Name | (1S,2S,3R,5R,6S,10S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.1^{1,5}.0^{2,10}.0^{3,8}.0^{16,19}]icos-13(19)-ene-14,20-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CN2C[C@H]3CCC4=C5[C@@H](CC[C@]55C(=O)[C@@H]1C[C@@H]2[C@@]35C)CC4=O |
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InChI Identifier | InChI=1S/C21H27NO2/c1-11-9-22-10-13-3-4-14-16(23)7-12-5-6-21(18(12)14)19(24)15(11)8-17(22)20(13,21)2/h11-13,15,17H,3-10H2,1-2H3/t11-,12+,13-,15-,17-,20-,21-/m1/s1 |
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InChI Key | CKZNTNLXBLCQDF-NVKHRBCLSA-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 indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indolizidines |
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Sub Class | Not Available |
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Direct Parent | Indolizidines |
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Alternative Parents | |
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Substituents | - Indolizidine
- Indole or derivatives
- N-alkylpyrrolidine
- Piperidine
- Pyrrolidine
- Tertiary aliphatic amine
- Tertiary amine
- Ketone
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- 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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