HRID667949

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID97249

Benzonitrile, 3-(bromomethyl)-

C8H6BrN

结构：COC(=O)c1ccc(Oc2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1

HCID68968593

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1ccc(Oc2ccc(N(Cc3cccc(C#N)c3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1

HCID68971712

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-16f0989b68d44fe4af7d521320c2062f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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