Eighteen new acyl urea derivatives containing 2-chloronicotine moiety were synthesized using 2-chloronicotinic acid as starting material via 4 steps conveniently. These 2-chloronicotine acyl urea structures were confirmed by H-1 NMR, C-13 NMR and HRMS. Compound 4r was further confirmed by X-ray diffraction. It crystallizes in the orthorhombic system, space group Pbca with a = 7.2960(3), b = 14.8546(6), c = 25.2840(11) angstrom, V = 2740.3(2) angstrom(3), Z = 8, the final R = 0.0442 and wR = 0.1033 for 4028 observed reflections with I > 2 sigma(I). The antifungal activity results demonstrate that some of these compounds possessed good activity against B. cinerea, G zeae, P. piricola, and P. Capsici at 50 ppm. Further molecular docking results indicated that the key group is urea bridge and pyridine ring.

中文翻译：

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含2-氯烟碱基序的酰基脲衍生物的合成、晶体结构、杀菌活性及分子对接

以2-氯烟酸为起始原料，通过4个步骤方便地合成了18种含有2-氯烟碱基团的新型酰基脲衍生物。这些 2-氯烟碱酰基脲结构通过 H-1 NMR、C-13 NMR 和 HRMS 确认。化合物4r通过X射线衍射进一步证实。它在正交晶系中结晶，空间群 Pbca，a = 7.2960(3), b = 14.8546(6), c = 25.2840(11) 埃, V = 2740.3(2) 埃(3), Z = 8, 最后对于 I > 2 sigma(I) 的 4028 次观察到的反射，R = 0.0442 和 wR = 0.1033。抗真菌活性结果表明，这些化合物中的一些在 50 ppm 时对 B. cinerea、G zeae、P. piricola 和 P. Capsici 具有良好的活性。进一步的分子对接结果表明，关键基团是脲桥和吡啶环。