Theophylline → 7-[2-(5-Methyl-1,2,4-oxadiazol-3-yl)-ethan-1-yl]-theophylline

반응식

[CH3:22][N:23]([CH3:24])[CH:25]=[O:26].[CH3:9][n:10]1[c:11]2[n:12][cH:13][nH:14][c:15]2[c:16](=[O:17])[n:18]([CH3:19])[c:20]1=[O:21].[CH:1](=[CH2:2])[c:3]1[n:4][o:5][c:6]([CH3:8])[n:7]1>>[CH2:1]([CH2:2][n:14]1[cH:13][n:12][c:11]2[n:10]([CH3:9])[c:20](=[O:21])[n:18]([CH3:19])[c:16](=[O:17])[c:15]21)[c:3]1[n:4][o:5][c:6]([CH3:8])[n:7]1

참가 물질

반응물 3

HCID 2153Theophylline

HCID 6228Dimethylformamide

HCID 125514583-Ethenyl-5-methyl-1,2,4-oxadiazole

생성물 1

HCID 202499187-[2-(5-Methyl-1,2,4-oxadiazol-3-yl)-ethan-1-yl]-theophylline

출처 및 근거

ORD 기록: ord-f1a0597dc0414079a71e5b9c14fffe95
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D

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