HRID107686

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID962

Water

H2O

结构：COc1ccccc1C(C)C(=O)N1CC2CC(COS(=O)(=O)c3ccc(C)cc3)CC(O)(c3ccccc3OC)C2C1

HCID178489451

未命名化合物

HCID178511842

未命名化合物

PRODUCTS

生成物

结构：COc1ccccc1C(C)C(=O)N1CC2CC(CC#N)CC(O)(c3ccccc3OC)C2C1

HCID18931540

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f18965d0c96c46adbefff300071aaeef
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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