Dataset for: Selective Measurement of 1H-1H Scalar Couplings from Crowded Chemical Shift Regions: Combined Pure Shift and Spin-Echo Modulation approach

JHH scalar couplings carry rich structural information and their measurements are fundamental in the 1H NMR based elucidation of small and medium molecules, which, however are hampered in the presence of large J-coupling network. Further, enhanced spectral resolution is often essential for precise determination of a specific set of 1H-1H J-couplings amongst the complex J-multiplets. In the light of the recent advancements in homodecoupling pure shift strategies, here we report absorption mode, band-selective refocused pure shift spin-echo (BSR-PSSE) method, which helps in determining 1H-1H J-couplings from crowded spectral regions. The importance of the present BSR-PSSE experiment is exemplified for two steroid molecules, estradiol and testosterone.

JHH标量耦合（JHH scalar couplings）携带丰富的结构信息，其测量是基于氢核磁共振（1H NMR）解析中小型分子的基础性核心手段，但当体系存在复杂J耦合网络时，该测量会受到显著阻碍。此外，若要精准测定复杂多重峰中特定组的1H-1H J耦合，往往需要提升谱分辨率。鉴于同核去耦纯位移（homodecoupling pure shift）策略的最新研究进展，本文报道了一种吸收模（absorption mode）带选择性重聚焦纯位移自旋回波（band-selective refocused pure shift spin-echo，简称BSR-PSSE）方法，该方法可从谱峰拥挤的区域中提取1H-1H J耦合信息。本BSR-PSSE实验的应用价值通过雌二醇（estradiol）和睾酮（testosterone）两种甾体分子得到了实例验证。