HRID1217508

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID962

Water

H2O

2 次

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

结构：CCOC(=O)C1(c2ccc(Cl)cc2C#CC(OCC)(OCC)OCC)CCN(Cc2ccccc2)CC1

HCID67099667

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C#Cc1cc(Cl)ccc1C1(C(=O)OCC)CCN(Cc2ccccc2)CC1

HCID67099889

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-103cdb869daa4975ad187a9bc2b50d21
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[N:8]1[CH2:9][CH2:10][C:11]([C:14](=[O:15])[O:16][CH2:17][CH3:18])([c:19]2[c:20]([C:26]#[C:27][C:28]([O:29][CH2:30][CH3:31])([O:32][CH2:36][CH3:37])[O:33][CH2:34][CH3:35])[cH:21][c:22]([Cl:25])[cH:23][cH:24]2)[CH2:12][CH2:13]1.[CH3:50][CH2:51][OH:52].[OH2:38].[OH2:53].[c:39]1([CH3:40])[cH:41][cH:42][c:43]([S:44]([OH:45])(=[O:46])=[O:47])[cH:48][cH:49]1>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[N:8]1[CH2:9][CH2:10][C:11]([C:14](=[O:15])[O:16][CH2:17][CH3:18])([c:19]2[c:20]([C:26]#[C:27][C:28]([O:29][CH2:30][CH3:31])=[O:32])[cH:21][c:22]([Cl:25])[cH:23][cH:24]2)[CH2:12][CH2:13]1