Computer-Guided Total Synthesis of Natural Products. Recent Examples and Future Perspectives

被引：8
|
作者：
Della-Felice, Franco [1 ]
Pilli, Ronaldo A. [1 ]
Sarotti, Ariel M. [2 ]
机构：
[1] Univ Estadual Campinas, Inst Quim, CP 6154, BR-13084971 Campinas, SP, Brazil
[2] Univ Nacl Rosario, CONICET, Fac Ciencias Bioquim & Farmaceut, Inst Quim Rosario, Suipacha 531,S2002LRK, Rosario, Santa Fe, Argentina
来源：
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY | 2018年 / 29卷 / 05期
基金：
巴西圣保罗研究基金会;
关键词：
total synthesis; natural products; NMR calculations; computational chemistry; GIAO; COMPLEX ORGANIC-MOLECULES; C-13; CHEMICAL-SHIFTS; PROTON COUPLING-CONSTANTS; STRUCTURE REVISION; STRUCTURAL REVISION; STRUCTURE ELUCIDATION; RELATIVE CONFIGURATION; NMR-SPECTROSCOPY; DFT CALCULATIONS; RED ALGA;
D O I：
10.21577/0103-5053.20180027
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Quantum chemical calculations of nuclear magnetic resonance (NMR) shifts and coupling constants have been extensively employed in recent years mainly to facilitate structural elucidation of organic molecules. When the results of such calculations are used to determine the most likely structure of a natural product in advance, guiding the subsequent synthetic work, the term "computer-guided synthesis" could be coined. This review article describes the most relevant examples from recent literature, highlighting the scope and limitations of this merged computational/ experimental approach as well.
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页码：1041 / 1075
页数：35
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