Absolute configuration of natural products through quantum chemical calculation of CD spectra-selected examples

Planta Medica ◽  
2012 ◽  
Vol 78 (11) ◽  
Author(s):  
SN Ebrahimi ◽  
M Smiesko ◽  
J Zaugg ◽  
M Hamburger
Keyword(s):  
Natural Products ◽  
Absolute Configuration ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Cd Spectra

Effect of temperature on chiroptical and conformational properties of acyclic ketoses

1980 ◽  
Vol 45 (2) ◽  
pp. 475-481
Author(s):  
Slavomír Bystrický ◽  
Tibor Sticzay ◽  
Igor Tvaroška
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Conformational Mobility ◽  
Effect Of Temperature ◽  
Chemical Calculation ◽  
Cd Spectra ◽  
Conformational Properties ◽  
Temperature Dependences

Conformational mobility of tetruloses, 2-pentuloses, D-3-pentulose and 4-deoxy-L-pentulose was studied by measuring temperature dependences of CD spectra in the region +40°C to -140°C in a methanol-ethanol (1:4) mixture. The changes in spectra reflect the population of rotamers around bonds to the carbonyl chromophore. The most stable conformers were determined by PCILO quantum chemical calculation.

scholarly journals New Verrucosidin Derivatives from the Marine-Derived Fungus Penicillium sp. XL-01

2018 ◽  
Vol 13 (10) ◽  
pp. 1934578X1801301 ◽  
Author(s):  
Yan Xu ◽  
Miao Zhang ◽  
Qing-Ai Liu ◽  
Lian-Dong Hu ◽  
Wan Li ◽  
...  
Keyword(s):  
Cytotoxic Activity ◽  
Cell Line ◽  
Absolute Configuration ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Bohai Sea ◽  
Positive Control ◽  
Spectroscopic Techniques ◽  
Chemical Calculation ◽  
Penicillium Sp

Two new verrucosidin derivatives, named nordeoxyverrucosidin (1) and norverrucosidinol acetate (2), along with three known analogues (3–5) were isolated from the marine-derived fungus Penicillium sp. XL-01 collected from the Bohai Sea. Their structures and relative configurations were elucidated by comparing with literature data and a combination of spectroscopic techniques. The absolute configuration of 1 was assigned by quantum chemical calculation of the electronic circular dichroism (ECD) spectrum. Compounds 1 and 3 displayed promising cytotoxic activity against the MGC-803 cell line, with IC50 values of 0.96 and 1.14 μM, respectively, more effective than the positive control (cisplatin).

scholarly journals New Oxygenated Steroid from the Marine-Derived Fungus Aspergillus flavus

2018 ◽  
Vol 13 (8) ◽  
pp. 1934578X1801300 ◽  
Author(s):  
Meng-Yue Yang ◽  
Jian-Kun Yang ◽  
Jin-Kai Yang ◽  
Lian-Dong Hu ◽  
Hua-Jie Zhu ◽  
...  
Keyword(s):  
Aspergillus Flavus ◽  
Absolute Configuration ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Bohai Sea ◽  
Antibacterial Activities ◽  
Chemical Calculation ◽  
The Bohai Sea ◽  
Spectroscopic Analyses ◽  
Reported Data

One new oxygenated steroid, named aspersteroid A (1), and three known analogues (2–4) were isolated from the marine-derived fungus Aspergillus flavus collected from the Bohai Sea. Their structures were elucidated by spectroscopic analyses and by comparison with previously reported data. The absolute configuration of tetracyclic nucleus in 1 was assigned by quantum chemical calculation of the electronic circular dichroism (ECD) spectrum. All the compounds were evaluated for their cytotoxic and antibacterial activities.

Examination on Permittivity Estimation of Hydrocarbon-based Thermosetting Resin based on Quantum Chemical Calculation

2017 ◽  
Vol 137 (11) ◽  
pp. 626-631 ◽  
Author(s):  
Yuki Fuchi ◽  
Ryota Nakasako ◽  
Masahiro Kozako ◽  
Masayuki Hikita ◽  
Nobuhito Kamei
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Thermosetting Resin

scholarly journals Preamble from the Guest Editor of Special Issue “DFT Quantum-Chemical Calculation of Metal Clusters”

Molecules ◽  
2021 ◽  
Vol 26 (2) ◽  
pp. 442
Author(s):  
Oleg V. Mikhailov
Keyword(s):  
Guest Editor ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Structure ◽  
Metal Clusters ◽  
Chemical Calculation ◽  
Special Issue

As known, the concept of “cluster” is collective and includes substances that are quite diverse in composition and chemical structure [...]

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