HRID116713

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID241

Benzene

C6H6

HCID962

Water

H2O

HCID70205

Methyl oxoacetate

C3H4O3

结构：O=C1NC(SCC#Cc2ccccc2)C1NC(c1ccccc1)(c1ccccc1)c1ccccc1

HCID21519177

未命名化合物

PRODUCTS

生成物

结构：COC(=O)C(O)N1C(=O)C(NC(c2ccccc2)(c2ccccc2)c2ccccc2)C1SCC#Cc1ccccc1

HCID53714964

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1ff8682258644be6a703cd09efa3d7bf
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

[C:36]([CH:37]=[O:38])(=[O:39])[O:40][CH3:41].[OH2:42].[c:1]1([C:7]([c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[NH:20][CH:21]2[C:22](=[O:35])[NH:23][CH:24]2[S:25][CH2:26][C:27]#[C:28][c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1.[cH:43]1[cH:44][cH:45][cH:46][cH:47][cH:48]1>>[c:1]1([C:7]([c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[NH:20][CH:21]2[C:22](=[O:35])[N:23]([CH:37]([C:36](=[O:39])[O:40][CH3:41])[OH:38])[CH:24]2[S:25][CH2:26][C:27]#[C:28][c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1