Methanol → 2-(4-Fluorophenyl)-N-methyl-5-(3-(2-methyl-1-(5-methylisoxazol-3-ylamino)-1-oxopropan-2-ylcarbamoyl)phenyl)benzofuran-3-carboxamide

HRID 106842

反応式

HRID 106842 の反応式
[CH3:45][c:46]1[cH:47][c:48]([NH2:51])[n:49][o:50]1.[CH3:59][OH:60].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[F:10][c:11]1[cH:12][cH:13][c:14](-[c:17]2[o:18][c:19]3[c:20]([c:21]2[C:22]([NH:23][CH3:24])=[O:25])[cH:26][c:27](-[c:30]2[cH:31][c:32]([C:33](=[O:34])[NH:35][C:36]([C:37](=[O:38])[OH:39])([CH3:40])[CH3:41])[cH:42][cH:43][cH:44]2)[cH:28][cH:29]3)[cH:15][cH:16]1.[H-:53].[Na+:52].[O:54]=[CH:55][N:56]([CH3:57])[CH3:58]>>[F:10][c:11]1[cH:12][cH:13][c:14](-[c:17]2[o:18][c:19]3[c:20]([c:21]2[C:22]([NH:23][CH3:24])=[O:25])[cH:26][c:27](-[c:30]2[cH:31][c:32]([C:33](=[O:34])[NH:35][C:36]([C:37](=[O:39])[NH:51][c:48]4[cH:47][c:46]([CH3:45])[o:50][n:49]4)([CH3:40])[CH3:41])[cH:42][cH:43][cH:44]2)[cH:28][cH:29]3)[cH:15][cH:16]1

参加物

8

反応物 7

HCID 887MethanolHCID 923Sodium ionHCID 6228DimethylformamideHCID 661723-Amino-5-methylisoxazoleHCID 81531DiisopropylethylamineHCID 166653HydrideHCID 592755572-(3-(2-(4-Fluorophenyl)-3-(methylcarbamoyl)benzofuran-5-yl)benzamido)-2-methylpropanoic acid

生成物 1

HCID 592755122-(4-Fluorophenyl)-N-methyl-5-(3-(2-methyl-1-(5-methylisoxazol-3-ylamino)-1-oxopropan-2-ylcarbamoyl)phenyl)benzofuran-3-carboxamide

出典と根拠

ORDレコード
ord-ffcadf16e5224b6d9953ec14bbc27cae
出典データセット
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

関連ノート

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