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 S. columbaria. 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 94-100 is the 1D and 2D NMR spectra of cantleyoside-dimethyl-acetal. This is one of the compounds isolated from the roots of S. columbaria. 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 S. columbaria. 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 S. columbaria. 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 S. columbaria. 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 S. columbaria. 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 127-131 is the 1D and 2D NMR spectra of myricetin. This is one of the compounds isolated from the spray-dried leaves of S. birrea. 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-O-β-D-glucuronide. This is one of the compounds isolated from the spray-dried leaves of S. birrea. 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-O-β-D-glucuronide. This is one of the compounds isolated from the spray-dried leaves of S. birrea. 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.

本研究采用生物活性物质指导的分级分离方法，鉴定出两种南非植物物种Scabiosa columbaria和Sclerocarya birrea中的生物活性成分。补充数据1-6展示了从S. columbaria叶子的丙酮提取物中疑似鉴定出的化合物的质谱（MS）和质谱/质谱（MS/MS）数据。这一过程是在Waters Acquity超高效液相色谱四极杆飞行时间质谱仪（UPLC-QTOF-MS）上实现的。通过获取化合物从Masslynx的分子式，基于最佳iFit值、质量误差和%Fit Conf，并与Chem Spider、Metfrag、Metlin、Metfusion、天然产物词典、PubChem和Water UNIFY科学信息系统（版本1.9.2）推荐的匹配化合物进行比较，从而对化合物进行初步鉴定。此外，通过与属或植物物种中报道的已知化合物的准确质量和碎片进行比较，识别出已知化合物，尽管这可能无法区分异构体。
补充数据7-18展示了从C. pyracanthoides树皮乙酸提取物中疑似鉴定出的化合物的质谱和质谱/质谱数据。其鉴定方法与上述描述相同。
补充数据19-32展示了从P. capitatum叶子乙酸提取物中疑似鉴定出的化合物的质谱和质谱/质谱数据。其鉴定方法与上述描述相同。
补充数据33-54展示了从S. columbaria根的乙醇提取物中疑似鉴定出的化合物的质谱和质谱/质谱数据。其鉴定方法与上述描述相同。
补充数据55-86展示了从S. birrea喷雾干燥叶子水提取物中疑似鉴定出的化合物的质谱和质谱/质谱数据。其鉴定方法与上述描述相同。
补充数据87-93是logan酸的一维和二维核磁共振（NMR）光谱。这是从S. columbaria根中分离出的化合物之一。NMR分析是在配备prodigy探头的Bruker Avance III 500 MHz光谱仪上进行的。一维和二维NMR光谱包括1H、13C、COSY、HMBC、HSQC、DEPT-135和DEPT-90。
补充数据94-100是cantleyoside-二甲乙酮的一维和二维NMR光谱。这是从S. columbaria根中分离出的化合物之一。NMR分析是在配备prodigy探头的Bruker Avance III 500 MHz光谱仪上进行的。一维和二维NMR光谱包括1H、13C、COSY、HMBC、HSQC、DEPT-135和DEPT-90。
补充数据101-107是ursolic酸的一维和二维NMR光谱。这是从S. columbaria根中分离出的化合物之一。NMR分析是在配备prodigy探头的Bruker Avance III 500 MHz光谱仪上进行的。一维和二维NMR光谱包括1H、13C、COSY、HMBC、HSQC、DEPT-135和DEPT-90。
补充数据108-114是2-异ursolic酸的一维和二维NMR光谱。这是从S. columbaria根中分离出的化合物之一。NMR分析是在配备prodigy探头的Bruker Avance III 500 MHz光谱仪上进行的。一维和二维NMR光谱包括1H、13C、COSY、HMBC、HSQC、DEPT-135和DEPT-90。
补充数据115-120是24-nor-2α,3β-二羟基olean-4(23)-12-烯的一维和二维NMR光谱。这是从S. columbaria根中分离出的化合物之一。NMR分析是在配备prodigy探头的Bruker Avance III 500 MHz光谱仪上进行的。一维和二维NMR光谱包括1H、13C、COSY、HMBC、HSQC和DEPT-135。
补充数据121-126是hederagenin的一维和二维NMR光谱。这是从S. columbaria根中分离出的化合物之一。NMR分析是在配备prodigy探头的Bruker Avance III 500 MHz光谱仪上进行的。一维和二维NMR光谱包括1H、13C、COSY、HMBC、HSQC和DEPT-135。
补充数据127-131是myricetin的一维和二维NMR光谱。这是从S. birrea喷雾干燥叶子中分离出的化合物之一。NMR分析是在配备prodigy探头的Bruker Avance III 500 MHz光谱仪上进行的。一维和二维NMR光谱包括1H、13C、COSY、HMBC和HSQC。
补充数据132-136是myricetin-3-O-β-D-葡萄糖苷的一维和二维NMR光谱。这是从S. birrea喷雾干燥叶子中分离出的化合物之一。NMR分析是在配备prodigy探头的Bruker Avance III 500 MHz光谱仪上进行的。一维和二维NMR光谱包括1H、13C、COSY、HMBC和HSQC。
补充数据137-141是quercetin-3-O-β-D-葡萄糖苷的一维和二维NMR光谱。这是从S. birrea喷雾干燥叶子中分离出的化合物之一。NMR分析是在配备prodigy探头的Bruker Avance III 500 MHz光谱仪上进行的。一维和二维NMR光谱包括1H、13C、COSY、HMBC、HSQC和DEPT-135。