Cody V
J Med Chem. 1975 Feb;18(2):126-9. doi: 10.1021/jm00236a002.
In the crystal structure of 3,5,3'-triiodo-L-thyronine methyl ester, the 3' -iodine is distal, i.e., away from the alanine bearing ring, and the overall conformation is cisoid, that is, the alanine moiety and the outer phenyl ring lie on the same side of the inner phenyl ring plane. This conformation, reported here, for the first time, is in contrast to the transoid conformation previously observed for thyroid hormone structures. The torsional angles between the diphenyl either linkages (theta and theta') are -108 and 33 degrees, respectively, while the C-O-C angle is 117 degrees. The value of chi1, which describes the amino acid backbone conformation, is 308 degrees. The structure crystallizes in the tetragonal space group P41 with a = 8.225 (5) and c = 28.42 (1) A. The final R index is 0.06.
在3,5,3'-三碘-L-甲状腺素甲酯的晶体结构中，3'-碘处于远端，即远离带有丙氨酸的环，整体构象为顺式，也就是说，丙氨酸部分和外部苯环位于内部苯环平面的同一侧。此处首次报道的这种构象与先前在甲状腺激素结构中观察到的反式构象形成对比。二苯基醚键之间的扭转角（θ和θ'）分别为-108度和33度，而C-O-C角为117度。描述氨基酸主链构象的χ1值为308度。该结构在四方空间群P41中结晶，a = 8.225（5），c = 28.42（1）埃。最终的R指数为0.06。
