HRID191538

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric acid

C6H8O7

HCID923

Sodium ion

Na+

HCID6497

Dimethyl sulfate

C2H6O4S

HCID8066

2-Butyne-1,4-diol

C4H6O2

HCID166653

Hydride

H-

HCID534055

4-Methoxy-2-butyn-1-ol

C5H8O2

结构：Cc1ccc(-c2c(Cl)ncnc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1

HCID22729415

未命名化合物

PRODUCTS

生成物

结构：COCC#CCOc1ncnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1-c1ccc(C)cc1

HCID10299423

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e72e4cb445ee45edb2061b5029acd3aa
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([S:11](=[O:12])(=[O:13])[NH:14][c:15]2[n:16][cH:17][n:18][c:19]([Cl:28])[c:20]2-[c:21]2[cH:22][cH:23][c:24]([CH3:27])[cH:25][cH:26]2)[cH:9][cH:10]1.[CH2:36]([OH:37])[C:38]#[C:39][CH2:40][OH:41].[CH3:29][O:30][CH2:31][C:32]#[C:33][CH2:34][OH:35].[CH3:42][O:43][S:44]([O:45][CH3:46])(=[O:47])=[O:48].[H-:50].[Na+:49].[OH:51][C:52]([CH2:53][C:54]([C:55](=[O:56])[OH:57])([CH2:58][C:59](=[O:60])[OH:61])[OH:62])=[O:63]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([S:11](=[O:12])(=[O:13])[NH:14][c:15]2[n:16][cH:17][n:18][c:19]([O:35][CH2:34][C:33]#[C:32][CH2:31][O:30][CH3:29])[c:20]2-[c:21]2[cH:22][cH:23][c:24]([CH3:27])[cH:25][cH:26]2)[cH:9][cH:10]1