HRID93447

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID947

Nitrogen

HCID6416

3,3-Dimethyl-2-butanone

C6H12O

HCID8857

Ethyl acetate

C4H8O2

结构：COC(=O)c1cccc(CCCCC(C#N)NC(=O)C(Cc2cccc(C)c2)Nc2ccc3c(c2)C(=O)OC3)c1

HCID178497748

未命名化合物

PRODUCTS

生成物

结构：Cc1cccc(CC(Nc2ccc3c(c2)C(=O)OC3)C(=O)NC(C#N)CCCCc2cccc(C(=O)O)c2)c1

HCID178424992

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a59f8f5a13754fe4aef6d3ad2521431f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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