This pioneering study based on GIAO-DFT methods is aimed to the best prediction of ¹³C Nuclear Magnetic Resonances (NMR) arising from triglycerides (and also glycerols), known to be the main component of vegetable oils. Provided that fatty esters bound to the glycerol moiety are not affected by the other esterification chains, and slightly affected by their own esterification position (2- internal, or 1/3- external), eight natural molecules are first optimized despite the challenging presence of many non-hydrogen atoms and the large conformational freedom. This preliminary study sheds light on the total chemical shift prediction concerning five fatty esters (Oleic, Palmitic, Linoleic, Stearic and Linolenic) either present in internal or external positions (ten fragments in total); these results display a very good matching to the experimental profile recorded for several vegetable oils chosen as natural mixtures of glycerides. In order to further improve the theoretical to experimental matching, ten simplified triglycerides with the mentioned fatty esters in the two different esterification positions, and flanked by acetyl esters, were studied and optimized. Beyond the best matching reached so far, we notice that the theoretical rationalisation of the overcrowding in the 28.7-29 ppm spectral region in unable to decode the necessary resolution, nonetheless the same theoretical prediction can still drive the appropriate assignments (as for the fifth and sixth carbon attribution of every chain) even against actual misleading reports.

这项基于GIAO-DFT方法的开创性研究旨在对¹³种疾病进行最佳预测由甘油三酸酯（以及甘油）引起的C核磁共振（NMR），已知是植物油的主要成分。假设与甘油部分结合的脂肪酯不受其他酯化链的影响，并且受其自身酯化位置（2-内部或1 / 3-外部）的轻微影响，尽管存在挑战性的八种天然分子，但仍首先对其进行优化许多非氢原子和较大的构象自由度。这项初步研究阐明了内部或外部位置（总共十个片段）中五种脂肪酯（油酸，棕榈酸，亚油酸，硬脂酸和亚麻酸）的总化学位移预测；这些结果表明，与几种用作甘油三酯天然混合物的植物油所记录的实验曲线非常吻合。为了进一步改善理论上与实验上的匹配，研究并优化了十种简化的甘油三酸酯，它们在两个不同的酯化位置上均带有上述脂肪酯，并侧接乙酰基酯。除了目前为止达到的最佳匹配之外，我们注意到，在28.7-29 ppm频谱区域内过度拥挤的理论合理性无法解码必要的分辨率，尽管如此，相同的理论预测仍可以驱动适当的分配（如第五和第五甚至针对实际的误导性报告也要对每个链进行第六次碳归因）。