Resolving unresolvable multiplets: 1H NMR spectral simulation of selected sesquiterpenoids from the acorenone-rich rhizome essential oil of sweet flag, Acorus calamus L.

被引：0

作者：

Jovanović, Dijana Z. ^{[1
]}

Nešić, Milan S. ^{[1
]}

Dekić, Milan S. ^{[2
]}

Ristić, Novica R. ^{[3
]}

Radulović, Niko S. ^{[1
]}

机构：

[1] Department of Chemistry, Faculty of Sciences and Mathematics, University of Niš, Višegradska 33, Niš, 18000, Serbia

[2] Department of Sciences and Mathematics, State University of Novi Pazar, Novi Pazar,36300, Serbia

[3] Department of Chemistry, Faculty of Sciences and Mathematics, University of Priština in Kosovska Mitrovica, Lole Ribara 29, Kosovo, Kosovska Mitrovica,38220, Serbia

来源：

Journal of Molecular Structure | 2025年 / 1321卷

关键词：

D O I：

10.1016/j.molstruc.2024.140205

中图分类号：

学科分类号：

摘要：

The majority of published 1H NMR data for sesquiterpenes and other natural products are significantly affected by overlapping signals, especially those of higher order, making them largely unusable or only marginally useful. In this study, an acorenone-rich rhizome essential oil of Acorus calamus L. (Acoraceae, Acorales) yielded pure, potentially biologically significant sesquiterpenoids: preisocalamenediol, isocalamenediol, shyobunone, isoshyobunone, and acorenone. Due to the lack of complete NMR data, we performed a detailed assignment of the 1H and 13C NMR spectra of these compounds. A spin simulation of the 1H NMR spectra was conducted, allowing for the first time the complete determination of all relevant NMR data (1H NMR chemical shifts, 1H-1H coupling constants). This led to the confirmation of their relative configurations and the determination of their most stable conformations. The NMR-derived conformational data offer valuable insights into the structural properties of the oil's sesquiterpenic constituents, enabling molecular docking studies to predict their interactions with biological receptors and explain their observed biological activities. © 2024

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