HRID2128834

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID10214733

未命名化合物

HCID19066493

未命名化合物

结构：COc1ccc(C(C)C#N)cc1CNC1CCCN(C(=O)OC(C)(C)C)C1c1ccccc1

HCID178490144

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(C(C)(C)C#Cc2ccccc2)cc1CNC1CCCN(C(=O)OC(C)(C)C)C1c1ccccc1

HCID178490082

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5f4069ba5ddb4bba874bea428f0a49d6
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[C:42]([O:43][C:44]([N:45]1[CH2:46][CH2:47][CH2:48][CH:49]([NH:50][CH2:51][c:52]2[cH:53][c:54]([CH:55]([C:56]#[N:57])[CH3:58])[cH:59][cH:60][c:61]2[O:62][CH3:63])[CH:64]1[c:65]1[cH:66][cH:67][cH:68][cH:69][cH:70]1)=[O:71])([CH3:72])([CH3:73])[CH3:74].[NH2:22][CH:23]1[CH:24]([c:36]2[cH:37][cH:38][cH:39][cH:40][cH:41]2)[N:25]([C:29](=[O:30])[O:31][C:32]([CH3:33])([CH3:34])[CH3:35])[CH2:26][CH2:27][CH2:28]1.[c:1]1([C:7]#[C:8][C:9]([CH3:10])([CH3:11])[c:12]2[cH:13][cH:14][c:15]([O:20][CH3:21])[c:16]([CH:17]=[O:18])[cH:19]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1>>[c:1]1([C:7]#[C:8][C:9]([CH3:10])([CH3:11])[c:12]2[cH:13][cH:14][c:15]([O:20][CH3:21])[c:16]([CH2:17][NH:22][CH:23]3[CH:24]([c:36]4[cH:37][cH:38][cH:39][cH:40][cH:41]4)[N:25]([C:29](=[O:30])[O:31][C:32]([CH3:33])([CH3:34])[CH3:35])[CH2:26][CH2:27][CH2:28]3)[cH:19]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1