| InChIKey | ZGLXUQQMLLIKAN-SVIJTADQSA-N |
| Inchi | 1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1 |
| SMILES | O1C([C@]2([H])[C@]([H])(C3C([H])=C(C(=C(C=3[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])C3=C([H])C4=C(C([H])=C3C([H])([H])[C@@]2([H])C1([H])[H])OC([H])([H])O4)=O |
| LogP | 2.91830 |
| PSA | 72.45000 |
| 折射率 | 1.587 |
| 沸点 | 564.5ºC at 760 mmHg |
| 闪点 | 247ºC |
| 颜色与性状 | Powder |
| 密度 | 1.304g/cm3 |
| 精确分子量 | 398.13700 |
| 氢键供体数量 | 0 |
| 氢键受体数量 | 7 |
| 可旋转化学键数量 | 4 |
| 同位素质量 | 398.137 |
| 重原子数量 | 29 |
| 复杂度 | 598 |
| 同位素原子数量 | 0 |
| 确定原子立构中心数量 | 3 |
| 不确定原子立构中心数量 | 0 |
| 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） | 3.1 |
| 拓扑分子极性表面积 | 72.4 |
| 分子量 | 398.4 |
| 用途 | 1、去氧鬼臼毒素具有抗肿瘤活性。 |
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Biosynthesis of yatein in Anthriscus sylvestris
Norikazu Sakakibara,Shiro Suzuki,Toshiaki Umezawa,Mikio Shimada Org. Biomol. Chem. 2003 1 2474
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Stereocontrolled synthesis of (±)-deoxypodophyllotoxin via the benzyl equivalent of the Peterson reaction
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Siyu Shen,Yuru Tong,Yunfeng Luo,Luqi Huang,Wei Gao Nat. Prod. Rep. 2022 39 1856
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Xuan Zhang,Jie Zhang,Mingbo Su,Yubo Zhou,Yi Chen,Jia Li,Wei Lu RSC Adv. 2014 4 40444
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Han-Qiu Zhang,Chu-Xuan Yan,Jian Xiao,Ya-Wen Wang,Yu Peng Org. Biomol. Chem. 2022 20 1623
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9.
Notes
A. I. Biggs,J. Baddiley,N. A. Hughes,A. L. James,K. B. L. Mathur,H. S. Mehra,Frank S. H. Head,M. M. Williamson,A. F. Trotman-Dickenson,G. J. O. Verbeke,C. C. Barraclough,J. Lewis,R. S. Nyholm,I. R. Beattie,T. Gilson,M. D. Patel,J. M. Rowson,D. A. H. Taylor,J. R. B. Boocock,W. J. Hickinbottom,J. Davoll,K. A. Kerridge,A. R. Battersby,I. A. Greenock,J. R. Miller,A. G. Sharpe,J. Biggs,P. Sykes,H. J. Emeléus,D. E. MacDuffie,B. F. Cain J. Chem. Soc. 1961 2572
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New frontiers in the transition-metal-free synthesis of heterocycles from alkynoates: an overview and current status
Imtiaz Khan,Sumera Zaib,Aliya Ibrar Org. Chem. Front. 2020 7 3734
SMILES
COC1C=C(C=C(OC)C=1OC)[C@@H]2C3C(=CC4=C(OCO4)C=3)C[C@@H]5[C@@H]2C(=O)OC5
