HRID701472

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID69484

Ethyl 4-chloro-3-oxobutanoate

C6H9ClO3

结构：CCOC(=O)Cc1csc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc(C)c12

HCID20770770

未命名化合物

HCID22504719

未命名化合物

PRODUCTS

生成物

结构：Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1cc(C)c2c(CC(=O)O)csc2c1

HCID22504735

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a230f4ae70bc4f748610311f56c043c9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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