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Abstract：
The present study demonstrates the relationship between conventional and quantum mechanical (QM) NMR spectroscopic analyses, shown here to assist in building a convincingly orthogonal platform for the solution and documentation of demanding structures. Kaempferol-3-O-robinoside-7-O-glucoside, a bisdesmosidic flavonol triglycoside and botanical marker for the aerial parts of Withania somnifera, served as an exemplary case. As demonstrated, QM-based 1H iterative full spin analysis (HiFSA) advances the understanding of both individual nuclear resonance spin patterns and the entire 1H NMR spectrum of a molecule and establishes structurally determinant, numerical HiFSA profiles. The combination of HiFSA with regular 1D 1H NMR spectra allows for simplified yet specific identification tests via comparison of high-quality experimental with QM-calculated spectra. HiFSA accounts for all features encountered in 1H NMR spectra: nonlinear high-order effects, complex multiplets, and their usually overlapped signals. As HiFSA replicates spectrum patterns from field-independent parameters with high accuracy, this methodology can be ported to low-field NMR instruments (40-100 MHz). With its reliance on experimental NMR evidence, the QM approach builds up confidence in structural characterization and potentially reduces identity analyses to simple 1D 1H NMR experiments. This approach may lead to efficient implementation of conclusive identification tests in pharmacopeial and regulatory analyses: from simple organics to complex natural products.
摘要：
本研究证明了常规和量子力学（QM）NMR光谱分析之间的关系，显示在这里，以协助建立一个令人信服的正交平台的解决方案和文件的要求结构。山奈酚-3-O-罗宾苷-7-O-葡萄糖苷，一种用于Withaniasomnifera的地上部分的biddesmosidic黄酮醇三糖苷和植物标记，作为一个示范案例。正如所证明的，基于QM的1H迭代全自旋分析（HiFSA）促进了对单个核共振自旋模式和分子的整个1HNMR光谱的理解，并建立了结构决定因素，数字HiFSA配置文件。通过将高质量实验与QM计算的光谱进行比较，HiFSA与常规1D1HNMR光谱的组合可以简化而具体的鉴定测试。HiFSA解释了1HNMR光谱中遇到的所有特征：非线性高阶效应，复杂的多重，和它们通常重叠的信号。由于HiFSA高精度地复制了独立于场的参数的光谱模式，这种方法可以移植到低场核磁共振仪器（40-100兆赫）。由于它依赖于实验核磁共振证据，QM方法建立了结构表征的信心，并可能将身份分析减少到简单的1D1HNMR实验。这种方法可能导致在药典和监管分析中有效实施结论性鉴定测试：从简单的有机物到复杂的天然产物。
