Dudzik Karolina, Wojcik Jacek, Ejchart Andrzej, Nowakowski Michał
Faculty of Pharmacy with the Laboratory Medicine Division, Medical University of Warsaw, Warsaw, Poland.
Institute of Biochemistry and Biophysics, Laboratory of Biological NMR, Warsaw, Poland.
Chirality. 2017 Nov;29(11):747-758. doi: 10.1002/chir.22747. Epub 2017 Sep 6.
Gibbs energies of complex formation between enantiomers of bicyclic terpenoid, fenchone, and naturally occurring cyclodextrins, βCD and γCD, were determined by means of C and H nuclear magnetic resonance (NMR) titration data. These results were compared with the corresponding data obtained previously for the diastereomeric fenchone/αCD complexes. The size of the inner cavity of host molecules significantly influences stoichiometry, association constants, and enantiomeric differentiation of the studied complexes. These complementary data allow us to discuss qualitatively the influence of the host size on the guest-host interactions. A method of the simultaneous use of titration data collected for several resonances of different isotopes in the determination of association constants was worked out and thoroughly analyzed. Comparison of the results of global data analyses with weighted means of individual ones revealed that both these approaches are equally trustworthy.
通过碳和氢核磁共振（NMR）滴定数据，测定了双环萜类化合物葑酮对映体与天然存在的环糊精β-环糊精（βCD）和γ-环糊精（γCD）形成配合物的吉布斯自由能。将这些结果与之前获得的非对映体葑酮/α-环糊精（αCD）配合物的相应数据进行了比较。主体分子内腔的大小对所研究配合物的化学计量比、缔合常数和对映体分化有显著影响。这些补充数据使我们能够定性地讨论主体大小对客体-主体相互作用的影响。制定并深入分析了一种在测定缔合常数时同时使用针对不同同位素的多个共振收集的滴定数据的方法。将全局数据分析结果与各个结果的加权平均值进行比较，结果表明这两种方法同样可靠。
