Acetoxy linearol (ent-3β,7α,18-triacetoxykaur-16-ene), a natural compound was synthesized from linearol isolated from endemic Sideritis species and structurally characterized using diverse spectroscopic techniques such as ¹H, ¹³C NMR and FT-IR. The geometrical parameters, vibrational frequencies and gauge including atomic orbital (GIAO) ¹H and ¹³C NMR chemical shift values of acetoxy linearol (1) in the ground state have been calculated using the density functional theory (DFT) method at the B3LYP and X3LYP with the 6-31+G (d) basis set. The calculated vibrational frequencies and ¹H and ¹³C NMR chemical shifts have been compared with that of obtained experimental values. A combined study based on NMR data and theoretical calculations using DFT/GIAO indicate that (1) is the correct structure of title molecule. The experimental and theoretical results confirmed the proposed molecular structure of the synthesized (1) compound. Weak inhibitory activity of linearol and acetoxy linearol against acetyl- and butyryl-cholinesterase was determined. Also, the antioxidant capacity of the title molecule was determined by DPPH free radical scavenging and β-carotene linoleic acid assays.

中文翻译：

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乙酰氧基线性醇的合成，分子结构，DFT计算和生物活性

乙酰氧基linearol（ENT -3 β，7 α，18-triacetoxykaur -16-烯），天然化合物从linearol合成从特有分离 毒马草属 物种，并使用不同的分光技术，例如在结构上表征为¹ H，¹³ C NMR和FT-红外线 在B3LYP和X3LYP上使用密度泛函理论（DFT）方法计算了基态乙酰氧基线性醇（1）的几何参数，振动频率和包括原子轨道（GIAO）¹ H和¹³ C NMR化学位移的规格。设定为6-31 + G（d）。计算出的振动频率和¹H和¹³ C NMR化学位移已与获得的实验值进行了比较。基于NMR数据和使用DFT / GIAO的理论计算的组合研究表明（1）是标题分子的正确结构。实验和理论结果证实了所合成的（1）化合物的分子结构。测定了线性醇和乙酰氧基线性醇对乙酰和丁酰胆碱酯酶的弱抑制活性。同样，通过DPPH自由基清除和β-胡萝卜素亚油酸测定来确定标题分子的抗氧化能力。