Hoye Thomas R, Jeffrey Christopher S, Shao Feng
Department of Chemistry, University of Minnesota, 207 Pleasant Street, SE, Minneapolis, Minnesota 55455, USA.
Nat Protoc. 2007;2(10):2451-8. doi: 10.1038/nprot.2007.354.
This protocol details the most commonly used nuclear magnetic resonance (NMR)-based method for deducing the configuration of otherwise unknown stereogenic, secondary carbinol (alcohol) centers (R1R2CHOH (or the analogous amines where OH is replaced by NH2)). This 'Mosher ester analysis' relies on the fact that the protons in diastereomeric alpha-methoxy-alpha-trifluoromethylphenylacetic acid (MTPA) esters (i.e., those derived from conjugation of the carbinol under interrogation with MTPA) display different arrays of chemical shifts (deltas) in their 1H NMR spectra. The protocol consists of the following: (i) preparation of each of the diastereomeric S- and R-MTPA esters and (ii) comparative (Delta delta(SR)) analysis of the 1H NMR spectral data of these two esters. By analyzing the sign of the difference in chemical shifts for a number of analogous pairs of protons (the set of Delta delta(SR) values) in the diastereomeric esters (or amides), the absolute configuration of the original carbinol (or amino) stereocenter can be reliably deduced. A typical Mosher ester analysis requires approximately 4-6 h of active effort over a 1- to 2-d period.
本方案详细介绍了最常用的基于核磁共振(NMR)的方法,用于推导其他未知的手性仲醇(醇)中心(R1R2CHOH,或OH被NH2取代的类似胺)的构型。这种“莫舍尔酯分析”依赖于这样一个事实,即非对映体α-甲氧基-α-三氟甲基苯乙酸(MTPA)酯中的质子(即那些由待分析的醇与MTPA共轭得到的酯)在其1H NMR谱中显示出不同的化学位移(δ)阵列。该方案包括以下内容:(i)制备每种非对映体S-和R-MTPA酯,以及(ii)对这两种酯的1H NMR光谱数据进行比较(Δδ(SR))分析。通过分析非对映体酯(或酰胺)中许多类似质子对的化学位移差异的符号(Δδ(SR)值集),可以可靠地推导出原始醇(或氨基)立体中心的绝对构型。典型的莫舍尔酯分析在1至2天的时间内大约需要4至6小时的实际操作时间。