Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of ~(13)C NMR Chemical Shifts

Giampaolo Barone; Dario Duca; Arturo Silvestri; Luigi Gomez-Paloma; Raffaele Riccio; Giuseppe Bifulco

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Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of ~(13)C NMR Chemical Shifts

机译：通过〜（13）C NMR化学位移的量子力学GIAO计算验证天然产物的结构

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Geometry optimization and GIAO (gauge including atomic orbitals) ~(13)C NMR chemical shift calculations at Hartree-Fock level, using calculations at Hartree-Fock level, using the 6-31G (d) basis set, are proposed as a tool to be applied in the structural characterization of new organic compounds, thus providing useful support in the interpretation of experimental NMR data. Parameters related to linear correlation plots of computed versus experimental ~(13)C NMR chemical shifts for fourteen low-polar natural products, containing 10-20 carbon atoms, were employed to assess the reliability of the proposed structures. A comparison with the hybrid B3LYP method was carried out to evaluate electron correlation contributions to the calculation of ~(13)C NMR chemical shfits and eventually, to extend the applicability of such computational methods to the interpretation of NMR spectra is apolar solutions. The method was tested by studying three examples of revised structure assignments, analyzing how the theoretical ~(13)C chemical shifts of both correct and incorrect structures matched the experimental data.

机译：提出将几何优化和GIAO（包括原子轨道的量规）〜（13）C NMR在Hartree-Fock级别上的化学位移计算（使用Hartree-Fock级别的计算，使用6-31G（d）基集）作为一种工具，用于可用于新有机化合物的结构表征，从而为实验NMR数据的解释提供有用的支持。使用十四个含10-20个碳原子的低极性天然产物的计算与实验〜（13）C NMR化学位移的线性相关图相关的参数来评估所提出结构的可靠性。与混合B3LYP方法进行了比较，以评估电子相关性对〜（13）C NMR化学碎片计算的最终贡献，最终将此类计算方法的适用性扩展到非极性溶液中NMR谱图的解释。该方法通过研究三个修改后的结构分配示例进行了测试，分析了正确和错误结构的理论〜（13）C化学位移如何与实验数据匹配。

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《Chemistry: A European journal》 |2002年第14期|共7页
作者
Giampaolo Barone; Dario Duca; Arturo Silvestri; Luigi Gomez-Paloma; Raffaele Riccio; Giuseppe Bifulco;
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正文语种 eng
中图分类化学;应用化学;
关键词
ab initio calculations; NMR spectroscopy; natural products; GIAO; structure elucidation;

机译：从头计算;核磁共振光谱;天然产物;GIAO;结构阐明;

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1. Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of ~(13)C NMR Chemical Shifts [J] . Giampaolo Barone, Dario Duca, Arturo Silvestri, Chemistry: A European journal . 2002,第14期

机译：通过〜（13）C NMR化学位移的量子力学GIAO计算验证天然产物的结构
2. Ab Initio/DFT/GIAO—CCSD(T) Calculational Study of the t-Butyl Cation: Comparison of Experimental Data with Structures, Energetics, IR Vibrational Frequencies, and ~(13)C NMR Chemical Shifts Indicating Preferred C_S Conformation [J] . Golam Rasul, Jonathan L. Chen, G. K. Surya Prakash, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第24期

机译：从头算/ DFT / GIAO-CCSD（T）叔丁基阳离子的计算研究：具有结构，高能学，红外振动频率和〜（13）C NMR化学位移指示优选C_S构型的实验数据的比较
3. H-1 C-13 NMR spectral and single crystal structural studies of toxaphene congeners. Quantum chemical calculations for preferred conformers of 2,5-endo,6-exo,8,9,9,10, 10-octachloro-2-bornene and their DFT/GIAO C-13 chemical shifts [J] . Laihia K, Valkonen A, Kolehmainen E, Journal of Molecular Structure . 2005,第1a3期

机译：毒杀芬同源物的H-1 C-13 NMR光谱和单晶结构研究。 2,5-内基，6-外基，8,9,9,10,10-八氯-2-冰片烯的优选构象物的量子化学计算及其DFT / GIAO C-13化学位移
4. NAPROC-13: A Carbon NMR Web Database for the Structural Elucidation of Natural Products and Food Phytochemicals [C] . José Luis López-Pérez, Roberto Theron, Esther del Olmo, International Conference on Practical Applications of Computational Biology Bioinformatics . 2014

机译：Naproc-13：一种碳NMR Web数据库，用于天然产物和食品植物化学的结构阐明
5. CRYSTAL PACKING EFFECTS ON THE PHOTOCHEMICAL OXIDATION AND SOLID STATE CARBON-13 NMR CHEMICAL SHIFTS OF SEVERAL ANTI-INFLAMMATORY STEROIDS (POLYMORPHISM, CONFORMATION, STABILITY) [D] . SUTTON, PAUL ALLEN 1984

机译：晶体包装对几种抗炎性甾体（多形，构象，稳定性）的光化学氧化和固态碳13 NMR化学位移的影响
6. Ab initio/GIAO-MP2-calculated structures and 11B-13C NMR chemical shift relationship in hypercoordinate onium-carbonium dications and isoelectronic onium-boronium cations [O] . Golam Rasul, G. K. Surya Prakash, George A. Olah 2002

机译：从头算/ GIAO-MP2-计算的结构与11B-13C NMR化学位移关系在高配位鎓碳离子和等电子鎓硼离子中
7. Conformational Analysis, Experimental and GIAO-DFT 13C NMR Chemical Shift Calculation on 2’-Hydroxy-3,4,5-trimethoxy-chalcone [O] . Fabio Costa, Paulo Gomes, Andressa Silva, 2017

机译：构象分析，实验性和Giao-DFT 13c NMR化学变换计算2'-羟基-3,4,5-三甲氧基 - 醌

Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of ~(13)C NMR Chemical Shifts

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