Identification of bioactive constituents from Scabiosa columbaria and Sclerocarya birrea

This study identifies the bioactive con.stituents present in two South African plant species Scabiosa columbaria and Sclerocarya birrea using bioassay guided fractionation method.
Supplementary data 1-6 shows the MS and MS/MS data obtained for compounds tentatively identified from the acetone extract of the leaves of S. columbaria. This was achieved on a Waters acquity ultraperformance liquid chromatography quadrupole time of flight mass spectrometer (UPLC-QTOF-MS). The compounds were tentatively identified by obtaining the molecular formular of compounds from Masslynx based on the best iFit value, mass error and %Fit Conf comparing their MS/MS fragmentation pattern with that of the best suggested matched compounds from Chem Spider, Metfrag, Metlin, Metfusion, Dictionary of Natural Products, PubChem and water UNIFY Scientific Information System(version 1.9.2) assessing the Chinese Natural Product database. Additionally, known compounds reported in the genus or plant species were identified by comparing their accurate masses and fragments although this might not be able to distinguish between isomers.
Supplementary data 7-18 shows the MS and MS/MS data obtained for compounds tentatively identified from the acetone extract of the stem bark of C. pyracanthoides. The method used in their identification is the same as described above. Supplementary data 19-32 shows the MS and MS/MS data obtained for compounds tentatively identified from the acetone extract of the leaves of P. capitatum. The method used in their identification is the same as described above. Supplementary data 33-54 shows the MS and MS/MS data obtained for compounds tentatively identified from the ethanol extract of the roots of S. columbaria. The method used in their identification is the same as described above. Supplementary data 55-86 shows the MS and MS/MS data obtained for compounds tentatively identified from the aqueous extract of the spray-dried leaves of S. birrea. The method used in their identification is the same as described above. Supplementary data 87-93 is the 1D and 2D NMR spectra of loganic acid. This is one of the compounds isolated from the roots of <em>S. columbaria</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC, HSQC, DEPT-135 and DEPT-90.
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Supplementary data 94-100 is the 1D and 2D NMR spectra of cantleyoside-dimethyl-acetal. This is one of the compounds isolated from the roots of <em>S. columbaria</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC, HSQC, DEPT-135 and DEPT-90. Supplementary data 101-107 is the 1D and 2D NMR spectra of ursolic acid. This is one of the compounds isolated from the roots of <em>S. columbaria</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC, HSQC, DEPT-135 and DEPT-90. Supplementary data 108-114 is the 1D and 2D NMR spectra of 2-isoursolic acid. This is one of the compounds isolated from the roots of <em>S. columbaria</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC, HSQC, DEPT-135 and DEPT-90. Supplementary data 115-120 is the 1D and 2D NMR spectra of 24-nor-2α,3β-dihydroxyolean-4(23)-12-ene. This is one of the compounds isolated from the roots of <em>S. columbaria</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC, HSQC and DEPT-135. Supplementary data 121-126 is the 1D and 2D NMR spectra of hederagenin. This is one of the compounds isolated from the roots of <em>S. columbaria</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC, HSQC and DEPT-135.
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Supplementary data 127-131 is the 1D and 2D NMR spectra of myricetin. This is one of the compounds isolated from the spray-dried leaves of <em>S. birrea</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC and HSQC. Supplementary data 132-136 is the 1D and 2D NMR spectra of myricetin-3-<em>O</em>-β-D-glucuronide. This is one of the compounds isolated from the spray-dried leaves of <em>S. birrea</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC and HSQC. Supplementary data 137-141 is the 1D and 2D NMR spectra of quercetin-3-<em>O</em>-β-D-glucuronide. This is one of the compounds isolated from the spray-dried leaves of <em>S. birrea</em>. The NMR analysis was carried out on Bruker Avance III 500 MHz spectrophotometer equipped with a prodigy probe. The 1D and 2D NMR spectra consists of 1H, 13C, COSY, HMBC, HSQC and DEPT-135.
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本研究采用生物活性指导分级分离法（bioassay guided fractionation method），对两种南非植物*Scabiosa columbaria*及*Sclerocarya birrea*中的生物活性成分进行了鉴定。

补充数据1-6展示了从*S. columbaria*叶片丙酮提取物中初步鉴定得到的化合物的质谱（MS）及串联质谱（MS/MS）数据。该分析采用沃特世公司（Waters）Acquity超高效液相色谱-四极杆飞行时间质谱仪（UPLC-QTOF-MS）完成。研究人员通过Masslynx软件获取化合物的分子式，基于最优iFit值、质量误差及匹配置信度百分比（%Fit Conf），将其串联质谱碎裂模式与来自化学蜘蛛数据库（Chem Spider）、Metfrag、Metlin、Metfusion、天然产物词典（Dictionary of Natural Products）、PubChem以及Waters UNIFY科学信息系统（版本1.9.2）（其中同步评估了中国天然产物数据库）的最佳匹配候选化合物进行比对，以此完成化合物的初步鉴定。此外，通过比对精确质量数与碎片离子峰，可鉴定出该属或该植物中已报道的已知化合物，但该方法无法区分同分异构体。

补充数据7-18展示了从*C. pyracanthoides*茎皮丙酮提取物中初步鉴定得到的化合物的MS及MS/MS数据，其鉴定方法与前述一致。
补充数据19-32展示了从*P. capitatum*叶片丙酮提取物中初步鉴定得到的化合物的MS及MS/MS数据，鉴定方法与前述一致。
补充数据33-54展示了从*S. columbaria*根系乙醇提取物中初步鉴定得到的化合物的MS及MS/MS数据，鉴定方法与前述一致。
补充数据55-86展示了从*S. birrea*喷雾干燥叶片水提取物中初步鉴定得到的化合物的MS及MS/MS数据，鉴定方法与前述一致。

补充数据87-93为马钱素酸（loganic acid）的一维（1D）及二维（2D）核磁共振波谱（NMR）谱图。该化合物为从*S. columbaria*根系中分离得到的成分之一。核磁共振分析采用配备Prodigy探头（Prodigy probe）的布鲁克公司（Bruker）Avance III 500 MHz核磁共振波谱仪完成，其1D及2D NMR谱图包括¹H谱、¹³C谱、相关光谱（COSY）、异核多键相关谱（HMBC）、异核单量子相关谱（HSQC）、DEPT-135谱及DEPT-90谱。

补充数据94-100为坎特利苷-二甲基缩醛（cantleyoside-dimethyl-acetal）的1D及2D NMR谱图，该化合物为从*S. columbaria*根系中分离得到的成分之一。其核磁共振分析采用与前述一致的布鲁克Avance III 500 MHz核磁共振波谱仪完成，谱图包含¹H、¹³C、COSY、HMBC、HSQC、DEPT-135及DEPT-90谱。
补充数据101-107为熊果酸（ursolic acid）的1D及2D NMR谱图，该化合物为从*S. columbaria*根系中分离得到的成分之一。其核磁共振分析参数与前述一致，谱图包含¹H、¹³C、COSY、HMBC、HSQC、DEPT-135及DEPT-90谱。
补充数据108-114为2-异构熊果酸（2-isoursolic acid）的1D及2D NMR谱图，该化合物为从*S. columbaria*根系中分离得到的成分之一。其核磁共振分析参数与前述一致，谱图包含¹H、¹³C、COSY、HMBC、HSQC、DEPT-135及DEPT-90谱。
补充数据115-120为24-去甲-2α,3β-二羟基齐墩果-4(23)-12-烯（24-nor-2α,3β-dihydroxyolean-4(23)-12-ene）的1D及2D NMR谱图，该化合物为从*S. columbaria*根系中分离得到的成分之一。其核磁共振分析参数与前述一致，谱图包含¹H、¹³C、COSY、HMBC、HSQC及DEPT-135谱。
补充数据121-126为常春藤皂苷元（hederagenin）的1D及2D NMR谱图，该化合物为从*S. columbaria*根系中分离得到的成分之一。其核磁共振分析参数与前述一致，谱图包含¹H、¹³C、COSY、HMBC、HSQC及DEPT-135谱。

补充数据127-131为杨梅素（myricetin）的1D及2D NMR谱图，该化合物为从*S. birrea*喷雾干燥叶片中分离得到的成分之一。其核磁共振分析采用与前述一致的布鲁克Avance III 500 MHz核磁共振波谱仪完成，谱图包含¹H、¹³C、COSY、HMBC及HSQC谱。
补充数据132-136为杨梅素-3-O-β-D-葡萄糖醛酸苷（myricetin-3-O-β-D-glucuronide）的1D及2D NMR谱图，该化合物为从*S. birrea*喷雾干燥叶片中分离得到的成分之一。其核磁共振分析参数与前述一致，谱图包含¹H、¹³C、COSY、HMBC及HSQC谱。
补充数据137-141为槲皮素-3-O-β-D-葡萄糖醛酸苷（quercetin-3-O-β-D-glucuronide）的1D及2D NMR谱图，该化合物为从*S. birrea*喷雾干燥叶片中分离得到的成分之一。其核磁共振分析参数与前述一致，谱图包含¹H、¹³C、COSY、HMBC、HSQC及DEPT-135谱。