p-Toluidine → 4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-methylphenyl)benzamide

반응식

[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:7][cH:8]1.[CH3:9][Al:10]([CH3:11])[CH3:12].[F:13][c:14]1[c:15]([C:21]([CH:22]([CH3:23])[S:24][CH:25]2[CH2:26][O:27][CH:28]([c:31]3[cH:32][cH:33][c:34]([C:35](=[O:36])[O:37][CH3:38])[cH:39][cH:40]3)[O:29][CH2:30]2)([CH2:41][n:42]2[n:43][cH:44][n:45][cH:46]2)[OH:47])[cH:16][cH:17][c:18]([F:20])[cH:19]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:35]([c:34]2[cH:33][cH:32][c:31]([CH:28]3[O:27][CH2:26][CH:25]([S:24][CH:22]([C:21]([c:15]4[c:14]([F:13])[cH:19][c:18]([F:20])[cH:17][cH:16]4)([CH2:41][n:42]4[n:43][cH:44][n:45][cH:46]4)[OH:47])[CH3:23])[CH2:30][O:29]3)[cH:40][cH:39]2)=[O:36])[cH:7][cH:8]1

참가 물질

반응물 3

HCID 7813p-Toluidine

HCID 16682925Trimethylaluminum

HCID 178497608CID 18766322

생성물 1

HCID 187663744-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-methylphenyl)benzamide

출처 및 근거

ORD 기록: ord-d02f34b00a0b441e956128739d3721f1
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D

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