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一种具有光生物学活性的溴代角型吡喃香豆素：溴代羟基邪蒿内酯的晶体结构

Crystal structure of a photobiologically active brominated angular pyran-ocoumarin: bromo-hy-droxy-seselin.

作者信息

Bauri A K, Foro Sabine, Rahman A F M Mustafizur

机构信息

Bio-Organic Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India.

Institute of Materials Science, Darmstadt University of Technology, Alarich-Weiss-Strasse 2, D-64287 Darmstadt, Germany.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Feb 28;73(Pt 3):453-455. doi: 10.1107/S2056989017002808. eCollection 2017 Mar 1.

DOI:10.1107/S2056989017002808
PMID:28316830
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5347075/
Abstract

The title compound, CHBrO [systematic name: -(9,10)-9-bromo-10-hy-droxy-8,8-dimethyl-9,10-di-hydro-2,8-pyrano[2,3-]chromen-2-one], is a substituted pyran-ocoumarin, obtained by bromination of seselin [8,8-dimethyl-2,8-pyrano[2,3-]chromen-2-one], which was isolated from the Indian herb (Aajmod). The pyrano ring has a distorted half-chair conformation and its mean plane is inclined to the coumarin mean plane by 1.6 (2)°. In the crystal, mol-ecules are linked by pairs of O-H⋯O hydrogen bonds, forming inversion dimers with an (16) ring motif. The dimers stack along the -axis direction and are linked by offset π-π inter-actions, forming columns [inter-centroid distance = 3.514 (4) Å].

摘要

标题化合物CHBrO [系统名称：-(9,10)-9-溴-10-羟基-8,8-二甲基-9,10-二氢-2,8-吡喃并[2,3-]色烯-2-酮] 是一种取代的吡喃并香豆素，通过对从印度草药(Aajmod)中分离得到的塞林[8,8-二甲基-2,8-吡喃并[2,3-]色烯-2-酮]进行溴化反应制得。吡喃环具有扭曲的半椅构象，其平均平面相对于香豆素平均平面倾斜1.6 (2)°。在晶体中，分子通过O-H⋯O氢键对相连，形成具有(16)环模式的反演二聚体。二聚体沿轴方向堆积，并通过错位π-π相互作用相连，形成柱体[质心间距 = 3.514 (4) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fce/5347075/2a25175661c5/e-73-00453-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fce/5347075/ebf14f8ca742/e-73-00453-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fce/5347075/2a25175661c5/e-73-00453-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fce/5347075/ebf14f8ca742/e-73-00453-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fce/5347075/2a25175661c5/e-73-00453-fig2.jpg

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