HRID2131465

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID53167

1-Methylpiperazine

C5H12N2

结构：CCSC1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(C(C)(C)O)cc3C(F)(F)F)c2)S1

HCID67240215

未命名化合物

PRODUCTS

生成物

结构：CN1CCN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(C(C)(C)O)cc4C(F)(F)F)c3)S2)CC1

HCID67241972

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-43063a3200f04796bd573d50787a4cfc
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]([S:2][C:4]1=[N:8][C:7](=[O:9])[C:6](=[CH:10][c:11]2[cH:12][c:13]3[cH:14][n:15][n:16]([CH2:20][c:21]4[c:22]([C:31]([F:32])([F:33])[F:34])[cH:23][c:24]([C:27]([CH3:28])([CH3:29])[OH:30])[cH:25][cH:26]4)[c:17]3[cH:18][cH:19]2)[S:5]1)[CH3:3].[CH3:35][N:36]1[CH2:37][CH2:38][NH:39][CH2:40][CH2:41]1>>[C:4]1([N:39]2[CH2:38][CH2:37][N:36]([CH3:35])[CH2:41][CH2:40]2)=[N:8][C:7](=[O:9])[C:6](=[CH:10][c:11]2[cH:12][c:13]3[cH:14][n:15][n:16]([CH2:20][c:21]4[c:22]([C:31]([F:32])([F:33])[F:34])[cH:23][c:24]([C:27]([CH3:28])([CH3:29])[OH:30])[cH:25][cH:26]4)[c:17]3[cH:18][cH:19]2)[S:5]1