HRID302561

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID3776

Isopropanol

C3H8O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6344

Dichloromethane

CH2Cl2

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

HCID59452590

未命名化合物

HCID59452930

未命名化合物

PRODUCTS

生成物

结构：COc1cc(CCN2CCCCC2)c(F)cc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1

HCID59453007

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b6c662df21844d8995104d0fc9e0803e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH:65]([OH:66])([CH3:67])[CH3:68].[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.[Cl:69][CH2:70][Cl:71].[F:36][c:37]1[c:38]([CH2:46][CH2:47][N:48]2[CH2:49][CH2:50][CH2:51][CH2:52][CH2:53]2)[cH:39][c:40]([O:44][CH3:45])[c:41]([NH2:42])[cH:43]1.[c:54]1([CH3:55])[cH:56][cH:57][c:58]([S:59]([OH:60])(=[O:61])=[O:62])[cH:63][cH:64]1>>[c:2]1([NH:42][c:41]2[c:40]([O:44][CH3:45])[cH:39][c:38]([CH2:46][CH2:47][N:48]3[CH2:49][CH2:50][CH2:51][CH2:52][CH2:53]3)[c:37]([F:36])[cH:43]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