期刊
JOURNAL OF COMBINATORIAL CHEMISTRY
卷 10, 期 2, 页码 225-229出版社
AMER CHEMICAL SOC
DOI: 10.1021/cc700173x
关键词
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资金
- Howard Hughes Medical Institute Funding Source: Medline
- NIGMS NIH HHS [GM076151] Funding Source: Medline
A library of novel, propeller-shaped dispirotriheterocyclic isoxazolinopiperidinochromanones is reported. Each rigid dispirotriheterocycle was prepared in five linear steps from commercially available tert-butyl 4-oxopiperidine-1-carboxylate and various derivatives of 1-(2-hydroxyphenyl)ethanone, benzaldehyde oxime, and carboxylic acids. Computational chemistry was employed to analyze the three-dimensional geometries of these dispirotriheterocycles, as well as to generate chemoinformatic bioavailability data. X-ray crystallographic structure determination verified the regioselectivity of the nitrile oxide 1,3-dipolar cycloaddition reaction. The resulting library of compounds has been added to the National Institutes of Health repository (similar to 10 mg of each with >= 90% purity) for pilot-scale biomedical studies with bioassay data available at the National Center for Biotechnology Information PubChem database.
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