IDENTIFIED GEOMETRICAL ISOMER OF COMPOUND 3-(3,5-DIMETHYL-2-PYRROLYL METHYLENE)-5-BROMO-INDOLONE BY USING THEORETICAL CALCULATION AND 1H NMR

Chinese Journal of Magnetic Resonance ›› 1999, Vol. 16 ›› Issue (5): 455-460.

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IDENTIFIED GEOMETRICAL ISOMER OF COMPOUND 3-(3,5-DIMETHYL-2-PYRROLYL METHYLENE)-5-BROMO-INDOLONE BY USING THEORETICAL CALCULATION AND ¹H NMR

Zheng Zhibing, Hu Yuandong, Cui Guangyao, Xie Yunde, Jiao Kefang, Li Song

Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing 100850

Received:1999-05-10 Revised:1999-06-11 Published:1999-10-05 Online:2018-01-13

Abstract

Abstract: The methods of MM2 and AM1 of MOPAC97 was used to calculate the molecular geometrical isomers. The distance parameters of the atoms of the two configurations of the molecule were calculated, and the possible NOE effects were predicted according to the necessary condition of having NOE between atoms. The geometrical configuration of the molecule was confirmed by contrasting the results of experimental and predicted NOE effects.

Key words: MM2, AM1, NOE, Configuration

Zheng Zhibing, Hu Yuandong, Cui Guangyao, Xie Yunde, Jiao Kefang, Li Song. IDENTIFIED GEOMETRICAL ISOMER OF COMPOUND 3-(3,5-DIMETHYL-2-PYRROLYL METHYLENE)-5-BROMO-INDOLONE BY USING THEORETICAL CALCULATION AND ¹H NMR[J]. Chinese Journal of Magnetic Resonance, 1999, 16(5): 455-460.

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IDENTIFIED GEOMETRICAL ISOMER OF COMPOUND 3-(3,5-DIMETHYL-2-PYRROLYL METHYLENE)-5-BROMO-INDOLONE BY USING THEORETICAL CALCULATION AND ¹H NMR

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