A crystallographic and solid-state NMR study of 1,4-disubstituted 2,5-diketopiperazines

Perić, Berislav; Juraj, Natalija Pantalon; Szalontai, Gábor; Veličković, Suzana; Veljković, Filip; Vikić‐Topić, Dražen; Kirin, Srećko I.

doi:10.1016/j.molstruc.2021.130157

Cited by 3 publications

(2 citation statements)

References 28 publications

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“…Both X-ray and solid state NMR are often used as complementary techniques for structure elucidation and this was nicely demonstrated in case of 1,4-disubstituted 2,5-diketopiperazines. 111 The term ''NMR crystallography'' is getting popular and recently, a toolbox for improving the workflow in such studies has been made available. 112 NMR crystallography was also used in structural refinement of carbimazole.…”

Section: Nuclear Shielding Prediction In Natural Productsmentioning

confidence: 99%

Nuclear Magnetic Resonance

米本理¹

2022

Nuclear Magnetic Resonance

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The selected research papers on theoretical aspects of nuclear magnetic shielding published from 1 January to 31 December 2021 are shortly reviewed in this chapter. Among the reported studies are mainly density functional theory (DFT) predictions of nuclear shielding for free molecules, as well as in solution, modeled by the polarizable continuum model (PCM). The calculations for solids are getting more common in the reviewed period of time. Due to their relatively high computational price, the number of ab initio and highlevel calculated nuclear shieldings is significantly lower. In several reports the theoretical results are additionally improved by inclusion of zero-point vibration and temperature correction (ZPVC and TC), As before, most calculations have been performed using the non-relativistic approach.

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Section: Nuclear Shielding Prediction In Natural Productsmentioning

confidence: 99%

Nuclear Magnetic Resonance

米本理¹

2022

Nuclear Magnetic Resonance

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“…The C-C disconnection ( Scheme 1 , C) often involves enolate acylation, albeit radical routes were also described to attain the C-C cyclization [ 63 ]. Despite the various synthetic routes available, the search is still active in this area with new developments pertaining to CDP synthesis appearing also in the most recent literature [ 68 , 69 , 70 , 71 , 72 , 73 , 74 , 75 , 76 ].…”

Section: Synthesis Of Cdpsmentioning

confidence: 99%

Diketopiperazine Gels: New Horizons from the Self-Assembly of Cyclic Dipeptides

Scarel

Marchesan

2021

Molecules

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Cyclodipeptides (CDPs) or 2,5-diketopiperazines (DKPs) can exert a variety of biological activities and display pronounced resistance against enzymatic hydrolysis as well as a propensity towards self-assembly into gels, relative to the linear-dipeptide counterparts. They have attracted great interest in a variety of fields spanning from functional materials to drug discovery. This concise review will analyze the latest advancements in their synthesis, self-assembly into gels, and their more innovative applications.

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Insight into structural description of novel 1,4-Diacetyl-3,6-bis(phenylmethyl)-2,5-piperazinedione: synthesis, NMR, IR, Raman, X-ray, Hirshfeld surface, DFT and docking on breast cancer resistance protein

Etsè

Zaragoza

2022

Journal of Molecular Structure

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A crystallographic and solid-state NMR study of 1,4-disubstituted 2,5-diketopiperazines

Cited by 3 publications

References 28 publications

Nuclear Magnetic Resonance

Nuclear Magnetic Resonance

Diketopiperazine Gels: New Horizons from the Self-Assembly of Cyclic Dipeptides

Insight into structural description of novel 1,4-Diacetyl-3,6-bis(phenylmethyl)-2,5-piperazinedione: synthesis, NMR, IR, Raman, X-ray, Hirshfeld surface, DFT and docking on breast cancer resistance protein

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