HRID702734

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID185647

1,1,2-Trifluoroethan-1-ol

C2H3F3O

结构：COc1ccc(-c2nc3ccccn3c2-c2ccnc(Cl)n2)cc1C(=O)Nc1c(F)cccc1F

HCID59452590

未命名化合物

HCID59452910

未命名化合物

PRODUCTS

生成物

结构：COc1cc(-c2nnc(CN(C)C)o2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1

HCID59452889

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-445d6bc21e6144059d953b2d120646ab
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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