Complete ¹H, ¹³C{¹H}, and ³¹P NMR spectral parameters of some pyrophosphates

Abstract

The H, C{ H}, and P NMR spectral parameters of some pyrophosphates were determined in CDCl . The most complicated H spectrum can be solved fully only as (A MN)R XX'R '(MNA )', where R (= -N(CH ) ) is coupled only to phosphorus (X). Second-order coupling between phosphorus was found and solved with iterative analysis. A signal shape of one of the carbon resonance cannot be explained only with couplings. Explanation for exceptional shape was searched from molecular modeling results. Copyright © 2017 John Wiley & Sons, Ltd.

The phosphate ester group in secondary metabolites

“…700 ppm). 6 Additionally, 31 P– 1 H and 31 P– 13 C coupling constants can be detected up to four bond distances ( 1 J to 4 J ) with typical values of 1–12 Hz. However, 31 P-NMR analysis is sometimes undervalued during natural product isolation and synthetic studies, regardless of its current availability and the helpful structural insights that it can provide.…”

NMR spectroscopic discrimination of the enantiomer pairs of soman and bispinacolyl‐methylphosphonate and detailed analysis of the pinacolyl group 1H NMR resonances

“…This same phenomenon was reported in our previous paper for pyrophosphates. [16] The energetic maxima are at the conformations where one methyl group in the tri-methyl moiety is towards the oxygen bound to phosphorus. Possible weak H-bond formation [17] is visible at sudden drops of energy at À60 and 130 of the τ 2 calculations.…”

Quantum-Mechanical Driven 1H Iterative Full Spin Analysis Addresses Complex Peak Patterns of Choline Sulfate

“…This is the first study optimizing the small 4 J HP of a phosphate ester compound of choline, even though a computational study on the 4 J HP of simple ethyl pyrophosphates exists. 22 3.2. Non-First-Order Coupling.…”

“…The full spin analysis of choline phosphate also afforded 1 H– 31 P coupling values, including a four-bond heteronuclear coupling ( 4 J HP ) of 0.71 Hz (Table and Figure ). This is the first study optimizing the small 4 J HP of a phosphate ester compound of choline, even though a computational study on the 4 J HP of simple ethyl pyrophosphates exists …”