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4-（7-乙酰氧基-6-甲氧基-4-甲基-2-氧代-2H-色烯-3-基）苯乙酸酯

4-(7-Acet-oxy-6-meth-oxy-4-methyl-2-oxo-2H-chromen-3-yl)phenyl acetate.

作者信息

Jiang Hao, Xia Peng, Zhang Qian

机构信息

Department of Medicinal Chemistry, School of Pharmacy, Fudan University, Shanghai 200032, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Jun 7;64(Pt 7):o1230. doi: 10.1107/S1600536808012890.

DOI:10.1107/S1600536808012890
PMID:21202867
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2961866/
Abstract

The title compound, C(21)H(18)O(7), is an important inter-mediate in the synthesis of 3-(4-hydroxy-phen-yl)-4-methyl-6-meth-oxy-7-hydroxy-coumarin, which is a nonsteroidal analogue of 2-methoxy-estradiol (2-ME). The substituent benzene ring is not in the same plane as the coumarin ring system, with a dihedral angle of 66.88 (10)°. There are some weak inter-molecular C-H⋯O inter-actions. One carbonyl O atom is disordered over two sites, with occupancies of 0.6 and 0.4.

摘要

标题化合物C(21)H(18)O(7)是合成3-(4-羟基苯基)-4-甲基-6-甲氧基-7-羟基香豆素的重要中间体，该香豆素是2-甲氧基雌二醇（2-ME）的非甾体类似物。取代苯环与香豆素环系不在同一平面内，二面角为66.88 (10)°。存在一些弱的分子间C-H⋯O相互作用。一个羰基O原子在两个位置上无序，占有率分别为0.6和0.4。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e1b6/2961866/11515313afc4/e-64-o1230-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e1b6/2961866/42219d9fe94d/e-64-o1230-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e1b6/2961866/11515313afc4/e-64-o1230-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e1b6/2961866/42219d9fe94d/e-64-o1230-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e1b6/2961866/11515313afc4/e-64-o1230-fig2.jpg

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