HRID102827

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID2761178

ethyl 4-(piperazin-1-yl)benzoate

C13H18N2O2

结构：O=C(NCC(F)(F)F)C1(CCCCBr)c2ccccc2Sc2ccccc21

HCID22180397

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)c1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4Sc4ccccc43)CC2)cc1

HCID22180300

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2753e8225893435fa378318ba44e0abf
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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