化学
环丙烷化
组合化学
分子内力
兴奋剂
亲核细胞
芯(光纤)
羰基化
连接器
法尼甾体X受体
还原消去
试剂
过程(计算)
立体化学
除氧
亚甲基
环氧化物
可扩展性
环闭合复分解
酮
作者
Jiayang Zhang,Junwen Wu,Shengqiang Pan,Hong Chen,Zhongqing Wang,Xiaoyun Lu,Xinye Yang,Y J Zhang
标识
DOI:10.1021/acs.oprd.6c00078
摘要
HEC96719 is a small-molecule farnesoid X receptor (FXR) agonist with potential for treating nonalcoholic steatohepatitis (NASH). Herein, we report a robust and scalable kilogram-scale synthesis of compound 9, the central and synthetically challenging spirocyclic benzoxepane–pyridine core of HEC96719. This optimized process features: (i) a protecting-group-enabled nucleophilic acylation, (ii) an industrially practical cyclopropanation using NaOH under phase-transfer conditions, (iii) an ortho-phenol-assisted deoxygenation protocol to access a highly strained methylene intermediate, (iv) a copper-mediated intramolecular Ullmann etherification, and (v) a palladium-catalyzed carbonylation employing a safe CO surrogate to avoid high-pressure carbon monoxide. Collectively, this process enhances operator safety, improves overall efficiency and yield, avoids chromatographic purification, and has been successfully demonstrated on a multikilogram scale, underscoring its potential for industrial application.
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