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利用新计算机程序HypNMR2000处理的¹³C NMR数据测定某些氟化多胺的质子化常数。多胺中的质子化顺序。

Determination of protonation constants of some fluorinated polyamines by means of 13C NMR data processed by the new computer program HypNMR2000. Protonation sequence in polyamines.

作者信息

Frassineti Chiara, Alderighi Lucia, Gans Peter, Sabatini Antonio, Vacca Alberto, Ghelli Stefano

机构信息

Dipartimento di Scienze Biomediche, Università degli Studi di Modena, via Campi 287, 41100 Modena, Italy.

出版信息

Anal Bioanal Chem. 2003 Aug;376(7):1041-52. doi: 10.1007/s00216-003-2020-0. Epub 2003 Jul 5.

DOI:10.1007/s00216-003-2020-0
PMID:12845401
Abstract

The p K(a) values of 6-fluoro-4,8-diazadodecane-1,12-diamine (6-fluorospermine) (1), 6,6-difluoro-4,8-diazadodecane-1,12-diamine (6,6-difluorospermine) (2), 6-fluoro-4-azaoctane-1,8-diamine (6-fluorospermidine) (3) and 6,6-difluoro-4-azaoctane-1,8-diamine (6,6-difluorospermidine) (4) in D(2)O solution have been determined at 40 degrees C from (13)C NMR chemical shifts data using the new computer program HypNMR2000. The enthalpies of protonation of compounds 1-4 and the parent amines spermine (5) and spermidine (6) have been determined from microcalorimetric titration data. The values of Delta H degrees were used to derive basicity constants relative to 25 degrees C. The NMR data have been analysed by two different methods to obtain information on the protonation sequence in the polyamines 1-5. The protonation sequence for spermine is related to its biological activity.

摘要

已使用新的计算机程序HypNMR2000，根据40℃下D₂O溶液中¹³C NMR化学位移数据，测定了6-氟-4,8-二氮杂十二烷-1,12-二胺（6-氟精胺）（1）、6,6-二氟-4,8-二氮杂十二烷-1,12-二胺（6,6-二氟精胺）（2）、6-氟-4-氮杂辛烷-1,8-二胺（6-氟亚精胺）（3）和6,6-二氟-4-氮杂辛烷-1,8-二胺（6,6-二氟亚精胺）（4）的pK(a)值。通过微量热滴定数据测定了化合物1 - 4以及母体胺精胺（5）和亚精胺（6）的质子化焓。利用ΔH°值推导出相对于25℃的碱度常数。已通过两种不同方法分析了NMR数据，以获取关于多胺1 - 5中质子化序列的信息。精胺的质子化序列与其生物活性相关。

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