HRID2337463

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8066

2-Butyne-1,4-diol

C4H6O2

HCID81646

2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-

C6H12N2O

HCID166653

Hydride

H-

结构：Cc1ccc(-c2c(Cl)nc(-c3ccncc3)nc2NS(=O)(=O)c2ccc(C(C)C)cn2)cc1

HCID22729400

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)C)cn3)nc(-c3ccncc3)nc2OCC#CCO)cc1

HCID9806984

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-19cb61c1f44743249b25dcab73bf6f91
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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