New NOAH modules for structure elucidation at natural isotopic abundance
New NOAH modules for structure elucidation at natural isotopic abundance
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DOI：
10.1016/j.jmr.2019.106568
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发表时间：
2019-10-01
影响因子：
2.2
通讯作者：
Claridge, Tim D. W.
中科院分区：
文献类型：
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作者：
Kupce, Eriks;Claridge, Tim D. W.
我们推出了几个专为 NMR 超序列设计的新 NOAH 模块，可通过单次测量阐明有机小分子的结构。我们表明，双同位素过滤器（ZZ 过滤器）提高了 NMR 超序列内模块排列的灵活性，优化了利用 N-15 和 C-13 核素的组合。分时 2BOB 模块与 ZZ-HMBC 模块（产生 NOAH-2 BO）相结合，提供了通过与顺序实施不兼容的并行实验（此处为 2BOB）扩展 NMR 超序列的示例。最后，PANSY-COSY 模块与 HSQC 序列相结合（产生 NOAH-2 SC2）提供了将多个接收器实验合并到 NMR 超级序列中的示例，为设计信息丰富的 NMR 实验开辟了新途径。新的 NOAH 超级序列用于使用 CMCse 软件完成的计算机辅助结构解析 (CASE) 研究。 (C) 2019 Elsevier Inc. 保留所有权利。
We introduce several new NOAH modules designed for NMR supersequences that allow structure elucidation of small organic molecules from a single measurement. We show that double isotope filters (ZZ-filters) increase the flexibility of module permutation within the NMR supersequences, optimising combinations exploiting N-15 and C-13 nuclides. The time-shared 2BOB module combined with the ZZ-HMBC module (yielding NOAH-2 BO) provides an example of extending the NMR supersequences with parallel experiments (here 2BOB) that are incompatible with sequential implementation. Finally, the PANSY-COSY module combined with the HSQC sequence (yielding NOAH-2 SC2) provides an example of incorporating multiple receiver experiments into NMR supersequences opening new avenues for designing information rich NMR experiments. The new NOAH supersequences were utilized in computer assisted structure elucidation (CASE) study accomplished using the CMCse software. (C) 2019 Elsevier Inc. All rights reserved.