牡丹根是一种重要的中草药,用作解痉挛镇痛药。为了评价不同植物来源的牡丹根,生产区,和收获后处理,采用基于1HNMR的代谢组学分析。五种类型的单萜,包括albiflorin(4),芍药苷(6),和磺化芍药苷(25),和其他六种化合物,包括1,2,3,4,6-五-O-没食子酰-β-D-葡萄糖(18),苯甲酸(21),没食子酸(22),在牡丹根样品的提取物中检测到蔗糖(26)。其中,化合物4、6、18和包括21的总单萜通过定量1HNMR(qHNMR)定量。在硫磺熏蒸的白牡丹根(WPR)提取物的1HNMR光谱中检测到化合物25,表明1HNMR是鉴定硫磺熏蒸的WPR的快速有效方法。含量26,是影响提取物产量的主要因素,低温贮藏一个月后,牡丹根显著增加,而在WPR中,由于收获后的沸腾处理而没有增加。我们研究了预处理方法对商业样品NMR数据分析的影响,因此,从qHNMR光谱转换并标准化为内标的数据矩阵对于多变量分析是最佳的。多变量分析表明,在来自P的商业样品中,日本市场的牡丹根样品(PR)的含量较高,分别为18和22,红牡丹根(RPR)样品的单萜类化合物含量较高,以6为代表;在RPR样品中,来自P.veitchii的18和22含量高于来自P.lacetflora的含量。基于1HNMR的代谢组学方法与qHNMR相结合可用于评估牡丹根,并适用于其他生药。
Peony root is an important herbal drug used as an antispasmodic analgesic. To evaluate peony roots with different botanical origins, producing areas, and post-harvest processing, 1H NMR-based metabolomics analysis was employed. Five types of monoterpenoids, including albiflorin (4), paeoniflorin (6), and sulfonated paeoniflorin (25), and six other compounds, including 1,2,3,4,6-penta-O-galloyl-β-D-glucose (18), benzoic acid (21), gallic acid (22), and sucrose (26) were detected in the extracts of peony root samples. Among them, compounds 4, 6, 18, and total monoterpenoids including 21 were quantified by quantitative 1H NMR (qHNMR). Compound 25 was detected in 1H NMR spectra of sulfur-fumigated white peony root (WPR) extracts indicating that 1H NMR was a fast and effective method for identifying sulfur-fumigated WPR. The content of 26, the main factor affecting extract yield, increased significantly in peony root after low-temperature storage for one month, whereas that in WPR did not increase due to the boiling treatment after harvesting. We investigated the impact of preprocessing methods to such analysis for NMR data from commercial samples, resulting that the data matrix transformed from qHNMR spectra and normalized to internal standard were optimum for multivariate analysis. The multivariate analysis demonstrated that among commercial samples derived from P. lactiflora, peony root samples in Japanese market (PR) had high contents of 18 and 22, and red peony root (RPR) samples had high content of monoterpenoids represented by 6; and among RPR samples, those derived from P. veitchii showed higher contents of 18 and 22 than those from P. lactiflora. The 1H NMR-based metabolomics method coupled with qHNMR was useful for evaluation of peony root and would be applicable for other crude drugs.