HRID160868

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID13396

Benzonitrile, 4-amino-

C7H6N2

HCID17818

5-Amino-2-methylphenol

C7H9NO

结构：COc1ccc(Sc2ccc(C(=O)Cl)cc2Nc2ncnc3nc(C(C)C)ccc23)cc1

HCID86615550

未命名化合物

结构：COc1ccc(Sc2ccc(C(=O)Cl)cc2Nc2ncnc3ncccc23)cc1

HCID86615561

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(Sc2ccc(C(=O)Nc3ccc(C#N)cc3)cc2Nc2ncnc3ncccc23)cc1

HCID67040327

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5bd561516271401aa3e5e098fdf1aebf
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:9][c:10]2[c:11]([NH:19][c:20]3[c:21]4[c:22]([n:23][cH:24][n:25]3)[n:26][cH:27][cH:28][cH:29]4)[cH:12][c:13]([C:14](=[O:15])[Cl:16])[cH:17][cH:18]2)[cH:7][cH:8]1.[CH3:80][OH:81].[CH:48]([c:49]1[cH:50][cH:51][c:52]2[c:53]([NH:54][c:55]3[cH:56][c:57]([C:70]([Cl:71])=[O:72])[cH:58][cH:59][c:60]3[S:61][c:62]3[cH:63][cH:64][c:65]([O:66][CH3:67])[cH:68][cH:69]3)[n:73][cH:74][n:75][c:76]2[n:77]1)([CH3:78])[CH3:79].[NH2:30][c:31]1[cH:32][cH:33][c:34]([C:35]#[N:36])[cH:37][cH:38]1.[NH2:39][c:40]1[cH:41][c:42]([OH:43])[c:44]([CH3:45])[cH:46][cH:47]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:9][c:10]2[c:11]([NH:19][c:20]3[c:21]4[c:22]([n:23][cH:24][n:25]3)[n:26][cH:27][cH:28][cH:29]4)[cH:12][c:13]([C:14](=[O:15])[NH:30][c:31]3[cH:32][cH:33][c:34]([C:35]#[N:36])[cH:37][cH:38]3)[cH:17][cH:18]2)[cH:7][cH:8]1