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Recent Advances in Mass Spectrometry-Based Structural Elucidation Techniques
Molecules, 2022 Mass spectrometry (MS) has become the central technique that is extensively used for the analysis of molecular structures of unknown compounds in the gas phase.
Xin Ma
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The Evolving Landscape of NMR Structural Elucidation [PDF]
MoleculesNuclear Magnetic Resonance (NMR) spectroscopy has long been a cornerstone in the structural elucidation of molecules, offering unique insights into atomic-level connectivity, conformation, and dynamics.
Josep Saurí
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A transformer based generative chemical language AI model for structural elucidation of organic compounds [PDF]
Journal of CheminformaticsFor over half a century, computer-aided structural elucidation systems (CASE) for organic compounds have relied on complex expert systems with explicitly programmed algorithms. These systems are often computationally inefficient for complex compounds due
Xiaofeng Tan
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Structural Elucidation of Hybutimibe
Chinese Journal of Magnetic ResonanceThe structure of hybutimibe was analyzed by ultraviolet absorption spectroscopy, infrared absorption spectroscopy, mass spectrometry, nuclear magnetic resonance (1H NMR, 13C NMR, DEPT, 1H-1H COSY, 1H-1H NOESY, 1H-13C HSQC and 1H-13C HMBC) spectroscopy ...
XU Xiaojie +6 more
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Machine learning in computational NMR-aided structural elucidation
Frontiers in Natural Products, 2023 Structure elucidation is a stage of paramount importance in the discovery of novel compounds because molecular structure determines their physical, chemical and biological properties. Computational prediction of spectroscopic data, mainly NMR, has become
Iván Cortés +3 more
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(2R,4S,5S)-5-Methoxy-4-methyl-3-oxohept-6-en-2-yl benzoate
IUCrData, 2021 The title compound, C16H20O4, was synthesized in the course of the total synthesis of fusaequisin A in order to verify and confirm the configurations of the stereogenic centers and to exclude the possibility of epimerization during the methylation ...
Ann-Christin Schmidt +2 more
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Frontiers in Nutrition, 2022 Chinese herbal polysaccharides (CHPs) are natural polymers composed of monosaccharides, which are widely found in Chinese herbs and work as one of the important active ingredients.
Bei Wang +6 more
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How Low Can It Go? ATR-FTIR Characterization of Compounds Isolated from Ginger at the Nanogram Level
Engineering Proceedings, 2023 This proof-of-concept study demonstrated the potential of attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy for the structural characterization of natural products when only very small quantities of the target compound are ...
Joel B. Johnson +3 more
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Structural Elucidation and Activities of Cordyceps militaris-Derived Polysaccharides: A Review
Frontiers in Nutrition, 2022 Cordyceps militaris is a parasitic edible fungus and has been used as tonics for centuries. Polysaccharides are a major water-soluble component of C. militaris. Recently, C.
Miao Miao +4 more
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Structural elucidation of substrate-bound aminoglycoside acetyltransferase (3)-IIIa.
PLoS ONE, 2022 Canonical aminoglycosides are a large group of antibiotics, where the part of chemical diversity stems from the substitution of the neamine ring system on positions 5 and 6.
Michał Zieliński +3 more
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