Benzyl acetone → 1-{4'-[3-Methyl-4-(1-methyl-3-phenyl-propylamino)-isoxazol-5-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid ethyl ester

반응식

[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[C:6]1([c:9]2[cH:10][cH:11][c:12](-[c:15]3[cH:16][cH:17][c:18](-[c:21]4[c:22]([NH2:27])[c:23]([CH3:26])[n:24][o:25]4)[cH:19][cH:20]3)[cH:13][cH:14]2)[CH2:7][CH2:8]1.[CH2:28]([c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1)[CH2:35][C:36]([CH3:37])=[O:38]>>[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[C:6]1([c:9]2[cH:10][cH:11][c:12](-[c:15]3[cH:16][cH:17][c:18](-[c:21]4[c:22]([NH:27][CH:36]([CH2:35][CH2:28][c:29]5[cH:30][cH:31][cH:32][cH:33][cH:34]5)[CH3:37])[c:23]([CH3:26])[n:24][o:25]4)[cH:19][cH:20]3)[cH:13][cH:14]2)[CH2:7][CH2:8]1

참가 물질

반응물 2

HCID 17355Benzyl acetone

HCID 665771951-[4'-(4-Amino-3-methyl-isoxazol-5-yl)-biphenyl-4-yl]-cyclopropanecarboxylic acid ethyl ester

생성물 1

HCID 665781511-{4'-[3-Methyl-4-(1-methyl-3-phenyl-propylamino)-isoxazol-5-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid ethyl ester

출처 및 근거

ORD 기록: ord-c4a701a0cac44db19008e3a211aba63e
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D

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