HRID2333554

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

结构：CC(C)CCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1

HCID19939377

未命名化合物

PRODUCTS

生成物

结构：CC(C)CCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

HCID178442316

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5d56ad9bb51a4b839e035a669467be5d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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