Details

Autor(en) / Beteiligte

• Chrobak, Elwira
• Bębenek, Ewa
• Kadela-Tomanek, Monika

Titel

3-O-But-2-ynoyl-28-O′-acetylbetulin

Ist Teil von

• MolBank, 2023-09, Vol.2023 (3), p.M1686

Ort / Verlag

Basel: MDPI AG

Erscheinungsjahr

2023

Link zum Volltext

Quelle

EZB Electronic Journals Library

Beschreibungen/Notizen

• The aim of the work was the synthesis of a new 28-acetylbetulin derivative containing an ester group with a carbon–carbon triple bond in the C3 position. To obtain the title compound, a reaction of 28-acetylbetulin with but-2-ynoic acid was carried out according to the Steglich method. The synthetized compound was fully characterized by analyzing the nuclear magnetic resonance spectra (1H-NMR, 13C-NMR), as well as the heteronuclear single quantum coherence (HSQC), and by conducting a heteronuclear multiple bond coherence (HMBC) experiment. Infrared (IR) spectroscopy and high-resolution mass spectrometry (HRMS) were also performed. Additionally, pharmacokinetic parameters and drug similarity of the studied molecule were calculated using in silico methods.