Inoue M, Sakaki T, Wakahara A, Tomita K I
Biochim Biophys Acta. 1978 Sep 21;543(1):123-35. doi: 10.1016/0304-4165(78)90460-9.
The crystal structure of neutral tryptamine has been determined by X-ray methods. The refinements result in a conventional R value of 0.043. Tryptamine molecules are held together to form layered structures perpendicular to the c axis by van der Waals contacts and by N-H...N type hydrogen bonds. The conformation is similar to that of other cationic tryptamines. By the conformational energy calculation which was carried out by the Complete Neglect of Differential Overlap (CNDO/2) method, it is shown that the folded conformation observed in this crystal structure is attributed mainly to the nature of tryptamine molecule. Furthermore, it seems likely that this conformation is also significant and common in other numerous unsubstituted indolealkylamines, because their conformations are similar to that of the tryptamine.
已通过X射线方法测定了中性色胺的晶体结构。精修结果得到的传统R值为0.043。色胺分子通过范德华力和N-H...N型氢键聚集在一起，形成垂直于c轴的层状结构。其构象与其他阳离子色胺的构象相似。通过完全忽略微分重叠（CNDO/2）方法进行的构象能量计算表明，在该晶体结构中观察到的折叠构象主要归因于色胺分子的性质。此外，这种构象在其他众多未取代的吲哚烷基胺中似乎也很重要且常见，因为它们的构象与色胺的构象相似。
