| InChIKey | WRYJYFCCMSVEPQ-ORAXXRKOSA-N |
| Inchi | 1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1 |
| SMILES | O([C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(C([H])([H])[H])O1)O[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[H])O[H])O[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@]([H])([C@@]5(C([H])([H])O[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5=C4C([H])=C([H])[C@@]32[H])O[H])[C@]1(C([H])([H])[H])C([H])([H])O[H] |
| LogP | 1.68060 |
| PSA | 218.99000 |
| 沸点 | 909.877°C at 760 mmHg |
| 熔点 | 231-238 ºC |
| 颜色与性状 | Powder |
| 比旋光度 | -11.5 º (c=1.0 g/100ml) |
| 精确分子量 | 780.46600 |
| 氢键供体数量 | 9 |
| 氢键受体数量 | 13 |
| 可旋转化学键数量 | 7 |
| 同位素质量 | 780.46599222 g/mol |
| 重原子数量 | 55 |
| 复杂度 | 1500 |
| 同位素原子数量 | 0 |
| 确定原子立构中心数量 | 18 |
| 不确定原子立构中心数量 | 1 |
| 确定化学键立构中心数量 | 0 |
| 不确定化学键立构中心数量 | 0 |
| 共价键单元数量 | 1 |
| 疏水参数计算参考值（XlogP） | 2.5 |
| 互变异构体数量 | 无 |
| 表面电荷 | 0 |
| 拓扑分子极性表面积 | 219 |
| 分子量 | 781.0 |
| MDL | MFCD00210366 |
1.
The amphiphilic nature of saponins and their effects on artificial and biological membranes and potential consequences for red blood and cancer cells
Joseph H. Lorent,Jo?lle Quetin-Leclercq,Marie-Paule Mingeot-Leclercq Org. Biomol. Chem. 2014 12 8803
2.
Saponins isolated from Bupleurum falcatum L.; components of saikosaponin b
Ariyoshi Shimaoka,Shujiro Seo,Hitoshi Minato J. Chem. Soc. Perkin Trans. 1 1975 2043
3.
Combination of effective machine learning techniques and chemometric analysis for evaluation of Bupleuri Radix through high-performance thin-layer chromatography
Xiaoping Cheng,Hongmin Cai,Ping He,Yue Zhang,Runtiao Tian Anal. Methods 2013 5 6325
4.
Natural coumarins as potential anti-SARS-CoV-2 agents supported by docking analysis
Usama Ramadan Abdelmohsen,Amgad Albohy,Basma S. Abdulrazik,Soad A. L. Bayoumi,Lourin G. Malak,Iman S. A. Khallaf,Gerhard Bringmann,Salwa F. Farag RSC Adv. 2021 11 16970
5.
Distinctive features of chemical composition of Bupleurum chinense applicable to original authentication
Jin-Qian Yu,An-Jun Deng,Hai-Lin Qin Anal. Methods 2014 6 1067
柴胡皂苷B2的物理化学性质
密度：1.355g/cm3
熔点：231-238ºC
沸点：909.877ºC at 760 mmHg
闪点：504.075ºC
折射率：1.619
比旋光度 -11.5 º (C=1.0 G/100ML)
分析方法: HPLC-DAD or/and HPLC-ELSD
\鉴定方法: 质谱（Mass）, 核磁（NMR）
