HRID1148627

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

HCID6409

2,2,2-Trifluoroethanol

C2H3F3O

HCID8058

n-Hexane

C6H14

HCID31275

1,4-Dioxane

C4H8O2

HCID3826051

未命名化合物

HCID45790739

2-Methoxy-4-[4-(1-methylethyl)-1-piperazinyl]benzenamine

C14H23N3O

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

HCID59452590

未命名化合物

PRODUCTS

生成物

结构：COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1

HCID59452823

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8d30b8e00761453b8702741fe8cc4114
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH3:36][CH:37]([CH3:38])[N:39]1[CH2:40][CH2:41][N:42]([c:45]2[cH:46][c:47]([O:52][CH3:53])[c:48]([NH2:49])[cH:50][cH:51]2)[CH2:43][CH2:44]1.[CH3:61][O-:62].[CH3:70][OH:71].[CH3:75][CH2:76][CH2:77][CH2:78][CH2:79][CH3:80].[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:72][CH2:73][Cl:74].[ClH:54].[Na+:63].[O:55]1[CH2:56][CH2:57][O:58][CH2:59][CH2:60]1.[OH:64][CH2:65][C:66]([F:67])([F:68])[F:69]>>[c:2]1([NH:49][c:48]2[c:47]([O:52][CH3:53])[cH:46][c:45]([N:42]3[CH2:41][CH2:40][N:39]([CH:37]([CH3:36])[CH3:38])[CH2:44][CH2:43]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