当前位置：
X-MOL 学术
›
J. Heterocycl. Chem.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Vibrational spectroscopic studies, theoretical aspects, and X‐ray analysis of xanthenodiones (1,8‐dioxooctahydroxanthenes)
Journal of Heterocyclic Chemistry ( IF 2.0 ) Pub Date : 2020-12-23 , DOI: 10.1002/jhet.4214 Milene Lopes Silva 1 , Róbson Ricardo Teixeira 1 , Fabrício Marques Oliveira 2 , Luciano Moura Guimarães 3 , Felipe Terra Martins 4
Journal of Heterocyclic Chemistry ( IF 2.0 ) Pub Date : 2020-12-23 , DOI: 10.1002/jhet.4214 Milene Lopes Silva 1 , Róbson Ricardo Teixeira 1 , Fabrício Marques Oliveira 2 , Luciano Moura Guimarães 3 , Felipe Terra Martins 4
Affiliation
|
Compounds containing a pyran moiety fused to two cyclohexen‐2‐one rings are collectively called xanthenodiones (1,8‐dioxooctahydroxanthenes). With the aim of increasing the knowledge about the structures of xanthenodiones, in the present investigation two xanthenodiones, namely 9‐(4‐hydroxy‐3‐methoxyphenyl)‐3,4,5,6,7,9‐hexahydro‐1H‐xanthene‐1,8(2H)‐dione (1) and 9‐(4‐hydroxyphenyl)‐3,6‐diisopropyl 3,4,5,6,7,9‐hexahydro‐1H‐xanthene‐1,8(2H)‐dione (2), were synthesized. Their structures were investigated by nuclear magnetic resonance, single‐crystal X‐ray diffraction, infrared (IR), and Raman spectroscopy techniques along with mass spectrometry. In addition, a computational study was carried out involving vibrational spectroscopy, which allowed us to assign vibrational modes and their shifts as lattice environment. Even though compound 2 has two stereocenters, it crystallized in a centrosymmetric space group (P21/c) as expected from its achiral synthesis. This compound also crystallized as monohydrate and the presence of water molecule did not change the conformation of the target compounds.
中文翻译：
黄嘌呤二酮（1,8-二氧杂八氢黄嘌呤）的振动光谱研究，理论方面和X射线分析
含有与两个环己烯-2-1环稠合的吡喃部分的化合物统称为黄嘌呤二酮（1,8-二氧杂八氢黄嘌呤）。具有两个xanthenodiones，即9-（4-羟基-3-甲氧基苯基）渐增的知识约xanthenodiones的结构，在本调查的目的-3,4,5,6,7,9 -六氢- 1 H ^ - an吨-1,8（2 H）-二酮（1）和9-（4-羟基苯基）-3,6-二异丙基3,4,5,6,7,9-六氢-1 H x吨-1,8 （2 H）-二酮（2），进行了合成。通过核磁共振，单晶X射线衍射，红外（IR）和拉曼光谱技术以及质谱研究了它们的结构。此外，还进行了涉及振动光谱的计算研究，这使我们能够将振动模式及其移动指定为晶格环境。即使化合物2具有两个立构中心，也可以如非手性合成所预期的那样在中心对称的空间基团（P 2 1 / c）中结晶。该化合物也结晶为一水合物，水分子的存在不会改变目标化合物的构象。
更新日期：2021-03-02
中文翻译：
黄嘌呤二酮（1,8-二氧杂八氢黄嘌呤）的振动光谱研究，理论方面和X射线分析
含有与两个环己烯-2-1环稠合的吡喃部分的化合物统称为黄嘌呤二酮（1,8-二氧杂八氢黄嘌呤）。具有两个xanthenodiones，即9-（4-羟基-3-甲氧基苯基）渐增的知识约xanthenodiones的结构，在本调查的目的-3,4,5,6,7,9 -六氢- 1 H ^ - an吨-1,8（2 H）-二酮（1）和9-（4-羟基苯基）-3,6-二异丙基3,4,5,6,7,9-六氢-1 H x吨-1,8 （2 H）-二酮（2），进行了合成。通过核磁共振，单晶X射线衍射，红外（IR）和拉曼光谱技术以及质谱研究了它们的结构。此外，还进行了涉及振动光谱的计算研究，这使我们能够将振动模式及其移动指定为晶格环境。即使化合物2具有两个立构中心，也可以如非手性合成所预期的那样在中心对称的空间基团（P 2 1 / c）中结晶。该化合物也结晶为一水合物，水分子的存在不会改变目标化合物的构象。
京公网安备 11010802027423号