Solution structure of R2Sn(IV)-beta-N-acetyl-neuraminate (R = Me, Bu) complexes in D2O and DMSO-d(6): Experimental NMR and DFT computational study

Bertazzi N; Casella G; Ferrante F; Pellerito L; Rotondo A; Rotondo E

首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Solution structure of R2Sn(IV)-beta-N-acetyl-neuraminate (R = Me, Bu) complexes in D2O and DMSO-d(6): Experimental NMR and DFT computational study

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Solution structure of R2Sn(IV)-beta-N-acetyl-neuraminate (R = Me, Bu) complexes in D2O and DMSO-d(6): Experimental NMR and DFT computational study

机译：D2O和DMSO-d（6）中R2Sn（IV）-β-N-乙酰基神经氨酸（R = Me，Bu）配合物的溶液结构：实验NMR和DFT计算研究

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Two diorganotin(IV)-NANA complexes (NANA (1) = b-N-acetyl-Neuraminic Acid = 5-amino-3,5-dideoxy-D-glycero-b-D-galactononulosic acid) with formula Me2Sn(IV) NANA (2) and Bu2Sn( IV) NANA (3) were synthesized and characterized by H-1, C-13 and Sn-119 NMR spectroscopy, both in D2O and DMSO-d(6) solutions. The experimental data in DMSO suggested the monosaccharide bidentate chelation via O1 carboxylate and vicinal O2 alkoxide atoms, which, in D2O, can be dynamically extended to a third binding site (O8 atom) of the pendant chain. Coordination at the tin atom is discussed on the basis of experimental NMR data and DFT calculation.

机译：两个具有式Me2Sn（IV）NANA的二有机锡（IV）-NANA配合物（NANA（1）= bN-乙酰基神经氨酸= 5-氨基-3,5-二脱氧-D-甘油-bD-半乳糖苷酸）（2）和Bu2Sn（IV）NANA（3）在D2O和DMSO-d（6）溶液中合成并通过H-1，C-13和Sn-119 NMR光谱表征。 DMSO中的实验数据表明，单糖双齿通过O1羧酸盐和邻位O2醇盐原子进行螯合，在D2O中可以动态扩展到侧链的第三个结合位点（O8原子）。基于实验NMR数据和DFT计算，讨论了锡原子上的配位。

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《Dalton transactions: An international journal of inorganic chemistry》 |2007年第14期|共7页
作者
Bertazzi N; Casella G; Ferrante F; Pellerito L; Rotondo A; Rotondo E;
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正文语种 eng
中图分类无机化学;
关键词
SN-119 CHEMICAL-SHIFTS; SIALIC ACIDS; COUPLING-CONSTANTS; CARBOHYDRATE; CHEMISTRY; BEHAVIOR; DENSITY;

机译：SN-119化学位移;唾液酸;偶合常数;碳水化合物;化学性质;行为;密度;

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机译：D2O和DMSO-d（6）中R2Sn（IV）-β-N-乙酰基神经氨酸（R = Me，Bu）配合物的溶液结构：实验NMR和DFT计算研究
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Solution structure of R2Sn(IV)-beta-N-acetyl-neuraminate (R = Me, Bu) complexes in D2O and DMSO-d(6): Experimental NMR and DFT computational study

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