The derivation of a chiral substituent code for secondary alcohols and its application to the prediction of enantioselectivity
文献类型：期刊论文
| 作者 | Suo JJ ; Zhang QY ; Li JY ; Zhou YM ; Xu L |
| 刊名 | journal of molecular graphics & modelling
 |
| 出版日期 | 2013 |
| 卷号 | 43页码:11-20 |
| 关键词 | MOLECULAR CHIRALITY SELECTIVE REDUCTIONS ASYMMETRIC REDUCTION B-CHLORODIISOPINOCAMPHEYLBORANE ENANTIOMERIC EXCESS PSEUDOMONAS-CEPACIA CLASSIFICATION DESCRIPTORS TOPOLOGY ORGANOBORANES |
| ISSN号 | 1093-3263 |
| 通讯作者 | zhang qy |
| 中文摘要 | a chiral substituent code was proposed based on the features of secondary alcohols, in which a chiral center is attached to two substituents in addition to -oh and -h substituents. the new chirality code, which was generated by predefining positional information of four substituents attached to stereocenter, was applied to two datasets composed of secondary alcohols as the enantioselective products of asymmetric reactions. in the first dataset, the chemical reaction was catalyzed by a biocatalyst, lipase from candida rugosa. the catalyst for the second dataset was (-)-diisopinocampheylchloroborane. the structure-enantioselectivity relationship models were constructed using random forests with the chiral substituent code as the input. the resulting models were assessed both in terms of single enantiomers and pairs of enantiomers. satisfactory results were obtained for both datasets. although the chiral substituent code was specifically developed for secondary alcohols, it can easily be extended to represent chiral compounds possessing a specific chiral center bonded to two variable substituents. (c) 2013 elsevier inc. all rights reserved. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000321480700002 |
| 公开日期 | 2014-04-15 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/49817]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Suo JJ,Zhang QY,Li JY,et al. The derivation of a chiral substituent code for secondary alcohols and its application to the prediction of enantioselectivity[J]. journal of molecular graphics & modelling,2013,43:11-20. |
| APA | Suo JJ,Zhang QY,Li JY,Zhou YM,&Xu L.(2013).The derivation of a chiral substituent code for secondary alcohols and its application to the prediction of enantioselectivity.journal of molecular graphics & modelling,43,11-20. |
| MLA | Suo JJ,et al."The derivation of a chiral substituent code for secondary alcohols and its application to the prediction of enantioselectivity".journal of molecular graphics & modelling 43(2013):11-20. |
入库方式： OAI收割
来源：长春应用化学研究所
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