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ガロカテキン-3-O-ガレート・カフェイン錯体の立体化学構造と分子間相互作用(発表論文抄録(2011)) Stereochemical Structure and Intermolecular Interaction of Complexes of (-)-Gallocatechin-3-O-gallate and Caffeine Tsutsumi, Hiroyuki Sato, Takashi Ishizu, Takashi (−)-gallocatechin-3-O-gallate caffeine X-ray crystallographic analysis intermolecular interaction A suspension containing an equimolecular amount of (−)-gallocatechin-3-O-gallate (GCg) and caffeine in water was heated at 90 °C for 30 min to give a 1 : 2 complex of GCg and caffeine. X-Ray crystallographic analysis of crystal of the 1 : 2 complex showed that π–π interactions formed between the A, B′ rings of GCg and the two six-membered rings of caffeine. Whereas, the same suspension was heated at 90 °C for 30 s to give a sticky substance, which contained GCg, caffeine, and water at a molar ratio of 1 : 1 : 22 based on measurement of the integral volume of 1H-NMR signals. The sticky substance crystallized slowly to give a 2 : 2 complex of GCg and caffeine. X-Ray crystallographic analysis of crystal of the 2 : 2 complex showed that the A and C rings of GCg moieties faced each other, and face-to-face π–π interactions formed between the B ring of GCg and caffeine, the B′ ring of GCg and caffeine. A suspension containing an equimolecular amount of (−)-gallocatechin-3-O-gallate (GCg) and caffeine in water was heated at 90 °C for 30 min to give a 1 : 2 complex of GCg and caffeine. X-Ray crystallographic analysis of crystal of the 1 : 2 complex showed that π–π interactions formed between the A, B′ rings of GCg and the two six-membered rings of caffeine. Whereas, the same suspension was heated at 90 °C for 30 s to give a sticky substance, which contained GCg, caffeine, and water at a molar ratio of 1 : 1 : 22 based on measurement of the integral volume of 1H-NMR signals. The sticky substance crystallized slowly to give a 2 : 2 complex of GCg and caffeine. X-Ray crystallographic analysis of crystal of the 2 : 2 complex showed that the A and C rings of GCg moieties faced each other, and face-to-face π–π interactions formed between the B ring of GCg and caffeine, the B′ ring of GCg and caffeine. 福山大学薬学部 2012-12-25 jpn departmental bulletin paper https://fukuyama-u.repo.nii.ac.jp/records/8810 AN10064550 0288-724X 福山大学薬学部研究年報 Annual report of the Faculty of Pharmacy & Pharmaceutical Sciences, Fukuyama University 30 5 5 https://fukuyama-u.repo.nii.ac.jp/record/8810/files/30-5.pdf application/pdf 93.6 kB 2017-12-22