HRID294218

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID520781

Ethyl 4-ethylbenzoate

C11H14O2

结构：CCN(CC)CCOc1ccc(Nc2nccc(-c3c[nH]nc3-c3ccc(Cl)cc3)n2)cc1

HCID178464079

未命名化合物

PRODUCTS

生成物

结构：CCc1ccc(-c2n[nH]cc2-c2ccnc(Nc3ccc(OCCN(CC)CC)cc3)n2)cc1

HCID178435879

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fab9b18f94fe4573a7eb5e08bf6a03ac
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

[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([CH2:10][CH3:11])[cH:12][cH:13]1.[Cl:14][c:15]1[cH:16][cH:17][c:18](-[c:21]2[n:22][nH:23][cH:24][c:25]2-[c:26]2[n:27][c:28]([NH:32][c:33]3[cH:34][cH:35][c:36]([O:39][CH2:40][CH2:41][N:42]([CH2:43][CH3:44])[CH2:45][CH3:46])[cH:37][cH:38]3)[n:29][cH:30][cH:31]2)[cH:19][cH:20]1>>[CH2:1]([CH3:2])[c:15]1[cH:16][cH:17][c:18](-[c:21]2[n:22][nH:23][cH:24][c:25]2-[c:26]2[n:27][c:28]([NH:32][c:33]3[cH:34][cH:35][c:36]([O:39][CH2:40][CH2:41][N:42]([CH2:43][CH3:44])[CH2:45][CH3:46])[cH:37][cH:38]3)[n:29][cH:30][cH:31]2)[cH:19][cH:20]1