HRID2122324

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

结构：CCOc1ccc2nc(COc3ccc(CC4SC(=O)N(C(c5ccccc5)(c5ccccc5)c5ccccc5)C4=O)cc3)n(C)c2n1

HCID10556257

未命名化合物

PRODUCTS

生成物

结构：CCOc1ccc2nc(COc3ccc(CC4SC(=O)NC4=O)cc3)n(C)c2n1

HCID10549616

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3fa69eead0e44a9cac84ed8560ebc3d1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH2:1]([CH3:2])[O:3][c:4]1[cH:5][cH:6][c:7]2[c:8]([n:9]1)[n:10]([CH3:48])[c:11]([CH2:13][O:14][c:15]1[cH:16][cH:17][c:18]([CH2:19][CH:20]3[C:21](=[O:45])[N:22]([C:26]([c:27]4[cH:28][cH:29][cH:30][cH:31][cH:32]4)([c:33]4[cH:34][cH:35][cH:36][cH:37][cH:38]4)[c:39]4[cH:40][cH:41][cH:42][cH:43][cH:44]4)[C:23](=[O:25])[S:24]3)[cH:46][cH:47]1)[n:12]2.[CH3:49][C:50](=[O:51])[OH:52].[CH3:54][CH2:55][O:56][C:57](=[O:58])[CH3:59].[OH2:53]>>[CH2:1]([CH3:2])[O:3][c:4]1[cH:5][cH:6][c:7]2[c:8]([n:9]1)[n:10]([CH3:48])[c:11]([CH2:13][O:14][c:15]1[cH:16][cH:17][c:18]([CH2:19][CH:20]3[C:21](=[O:45])[NH:22][C:23](=[O:25])[S:24]3)[cH:46][cH:47]1)[n:12]2