HRID100940

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11106786

tert-Butyl 2-(hydroxymethyl)piperazine-1-carboxylate

C10H20N2O3

结构：CCSC1=NC(=O)C(=Cc2ccc3c(c2)c(C#N)nn3Cc2ccc(C(F)(F)F)cc2C(F)(F)F)S1

HCID86654611

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCN(C2=NC(=O)C(=Cc3ccc4c(c3)c(C#N)nn4Cc3ccc(C(F)(F)F)cc3C(F)(F)F)S2)CC1CO

HCID178452271

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-01123dbb1eea4f0ca582cd558fc37de7
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

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