Crystal structure of (4bS,8aR)-1-isopropyl-4b,8,8-trimethyl-7-oxo-4b,7,8,8a,9,10-hexa­hydro­phenanthren-2-yl acetate

Laamari Y.; Ait Itto M.Y.; Riahi A.; Chevreux S.; Auhmani A.; Ketatni E.M.

首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure of (4bS,8aR)-1-isopropyl-4b,8,8-trimethyl-7-oxo-4b,7,8,8a,9,10-hexahydrophenanthren-2-yl acetate

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Crystal structure of (4bS,8aR)-1-isopropyl-4b,8,8-trimethyl-7-oxo-4b,7,8,8a,9,10-hexahydrophenanthren-2-yl acetate

机译：（4bS，8aR）-1-异丙基-4b，8,8-三甲基-7-氧代-4b，7,8,8a，9,10-六氢菲蒽-2-基乙酸酯的晶体结构

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The title compound, C22H28O3, was prepared by a direct acetylation reaction of naturally occurring totarolenone. The molecule contains three fused rings, which exhibit different conformations. The central ring has a half-chair conformation, while the non-aromatic oxo-substituted ring has a screw-boat conformation. In the crystal, molecules are linked by C—H⋯O hydrogen bonds and C—H⋯π interactions, forming sheets parallel to the bc plane. The carbonyl O atoms and the C atom at the 6-position of the cyclohexene ring are each disordered over two sets of sites with major occupancy components of 0.63 (7) and 0.793 (14), respectively.

机译：通过天然存在的妥他烯酮的直接乙酰化反应制备标题化合物C22H28O3。该分子包含三个稠合环，表现出不同的构象。中心环具有半椅构型，而非芳族羰基取代的环具有螺旋舟构型。在晶体中，分子通过CHOH氢键和CHOH相互作用连接，形成平行于bc平面的薄片。环己烯环6位上的羰基O原子和C原子分别在两组位点上无序排列，主要占据成分分别为0.63（7）和0.793（14）。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2018年第5期|共3页
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Laamari Y.; Ait Itto M.Y.; Riahi A.; Chevreux S.; Auhmani A.; Ketatni E.M.;
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中图分类晶体学;
关键词
CRYSTAL STRUCTURENATURAL PRODUCTPHENANTHRENEC-H...O HYDROGEN BONDC-H...PI INTERACTIONS;

机译：晶体结构天然产物酚-H ... O氢键-H ... [PI]的相互作用;

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1. (4bS,8aS)-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl acetate [J] . Ait Itto M.Y., Auhmani A., Daran J.-C., Acta Crystallographica Section E: Crystallographic Communications . 2014,第3期

机译：（4bS，8aS）-1-异丙基-4b，8,8-三甲基-4b，5,6,7,8,8a，9,10-八氢菲蒽-2-基乙酸酯
2. Synthesis and biological evaluation of biotin conjugates of (±)-(4bS,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9, 10,10a-octahydro-phenanthrene-2,6-dicarbonitrile, an activator of the Keap1/Nrf2/ARE pathway, for the isolation of its protein targets [J] . SaitoA., HigginsM., ZhengS., Bioorganic and Medicinal Chemistry Letters . 2013,第20期

机译：（±）-（4bS，8aR，10aS）-10a-乙炔基-4b，8,8-三甲基-3,7-二氧代-3,4b，7,8,8a，9，的生物素缀合物的合成和生物学评估10,10a-八氢菲-2,6-二碳腈，Keap1 / Nrf2 / ARE途径的活化剂，用于分离其蛋白质靶标
3. (8aR,9R)-9-Hydroxy-7,8,8a,9-tetrahydrofuro[3,2-f]indolizin-6(4H)-one [J] . #352, af#225, #345, Acta Crystallographica Section E: Crystallographic Communications . 2012,第10期

机译：（8aR，9R）-9-羟基-7,8,8a，9-四氢呋喃[3,2-f]吲哚嗪-6（4H）-one
4. EFFECTS OF DIFFERENT ACETATE CATALYSTS ON STRUCTURE AND PROPERTIES OF HBA/HNA THERMOTROPIC LIQUID CRYSTALLINE COPOLYESTER [C] . Zong-Hao Li, Yan-Ting Yu, Hua-Lei Zhao, International Conference on Material Engineering and Mechanical Engineering . 2017

机译：不同醋酸盐催化剂对HBA / HNA热致液晶结合酯的结构及性能的影响
5. Crystal structure of (4bS8aR)-1-isopropyl-4b88-trimethyl-7-oxo-4b788a910-hexahydrophenanthren-2-yl acetate [O] . Yassine Laamari, Moulay Youssef Ait Itto, Abdelkhalek Riahi, 2018

机译：（4bS8aR）-1-异丙基-4b88-三甲基-7-氧代-4b788a910-六氢菲-2-乙酸基酯的晶体结构
6. Crystal structure of (4bS,8aR)-1-isopropyl-4b,8,8-trimethyl-7-oxo-4b,7,8,8a,9,10-hexahydrophenanthren-2-yl acetate [O] . Yassine Laamari, Moulay Youssef Ait Itto, Abdelkhalek Riahi, 2018

机译：（4bs，8ar）-1-异丙基-4b，8,8-三甲基-7-氧代-4b，7,8,8a，9,10-六氢酚孕酮-2-乙酸酯的晶体结构

Crystal structure of (4bS,8aR)-1-isopropyl-4b,8,8-trimethyl-7-oxo-4b,7,8,8a,9,10-hexa­hydro­phenanthren-2-yl acetate

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Crystal structure of (4bS,8aR)-1-isopropyl-4b,8,8-trimethyl-7-oxo-4b,7,8,8a,9,10-hexahydrophenanthren-2-yl acetate