HRID188187

反应详情

EQUATION

反应方程式

REACTANTS

反应物

结构：Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

HCID5291

Imatinib

C29H31N7O

HCID8390

4-Methyl-3-nitroaniline

C7H8N2O2

HCID782222

Methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate

C14H20N2O2

PRODUCTS

生成物

结构：Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1[N+](=O)[O-]

HCID29984087

N-(4-Methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C20H24N4O3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f80612ced4874617b0c7862c0b50dfee
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][c:7]2[cH:8][cH:9][c:10]([C:11]([NH:12][c:13]3[cH:14][c:15]([NH:16][c:17]4[n:18][c:19](-[c:20]5[cH:21][n:22][cH:23][cH:24][cH:25]5)[cH:26][cH:27][n:28]4)[c:29]([CH3:30])[cH:31][cH:32]3)=[O:33])[cH:34][cH:35]2)[CH2:36][CH2:37]1.[CH3:38][O:39][C:40]([c:41]1[cH:42][cH:43][c:44]([CH2:47][N:48]2[CH2:49][CH2:50][N:51]([CH3:54])[CH2:52][CH2:53]2)[cH:45][cH:46]1)=[O:55].[N+:56](=[O:57])([O-:58])[c:59]1[cH:60][c:61]([NH2:62])[cH:63][cH:64][c:65]1[CH3:66]>>[C:40]([c:41]1[cH:42][cH:43][c:44]([CH2:47][N:48]2[CH2:49][CH2:50][N:51]([CH3:54])[CH2:52][CH2:53]2)[cH:45][cH:46]1)(=[O:55])[NH:62][c:61]1[cH:60][c:59]([N+:56](=[O:57])[O-:58])[c:65]([CH3:66])[cH:64][cH:63]1