3-[(1 H -Benzo[ d ][1,2,3]triazol-1-yl)oxy]propyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-3a H -cyclopenta[ a ]chrysene-3a-carboxylate.

Autor:	Jiang, Ai, Anyanwu, Margrate, Leong, Kafai, Li, Jinxin, Gianoncelli, Alessandra, Coghi, Paolo, Ribaudo, Giovanni
Předmět:	BETULINIC acid NUCLEAR magnetic resonance QUANTUM coherence BENZOTRIAZOLE derivatives MASS spectrometry DRUG discovery
Zdroj:	Molbank; Sep2022, Vol. 2022 Issue 3, pM1419-N.PAG, 10p
Abstrakt:	We herein report on the synthesis of a pentacyclic triterpene functionalized through derivation of betulinic acid with hydroxybenzotriazole. The compound was fully characterized by proton (1H-NMR), carbon-13 (13C-NMR), heteronuclear single quantum coherence (HSQC) and distortionless enhancement by polarization transfer (DEPT-135 and DEPT-90) nuclear magnetic resonance. Ultraviolet (UV), and Fourier-transform infrared (FTIR) spectroscopies as well as and high-resolution mass spectrometry (HRMS) were also adopted. Computational studies were conducted to foresee the interactions between compound 3 and phosphodiesterase 9, a relevant target in the field of neurodegenerative diseases. Additionally, preliminary calculation of physico-chemical descriptors was performed to evaluate the drug-likeness of compound 3. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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