HRID1141701

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID6386

tert-Butyl alcohol

C4H10O

HCID19660

Carbonate

CO3-2

HCID24841

Hydrogen iodide

HCID98060

N1-Methyl-1-phenyl-1,2-ethanediamine

C9H14N2

结构：Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(-c3cc(-c4ccccc4)on3)cs2)CC1

HCID68742226

未命名化合物

结构：Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C=O)cs2)CC1

HCID86631244

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C3=NCC(c4ccccc4)N3C)cs2)CC1

HCID68743737

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-30624ba2fbe34840a98349e07b361179
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[C:73](=[O:74])([O-:75])[O-:76].[CH3:27][c:28]1[n:29]([CH2:30][C:31]([N:32]2[CH2:33][CH2:34][CH:35]([c:36]3[s:37][cH:38][c:39](-[c:40]4[cH:41][c:42](-[c:43]5[cH:44][cH:45][cH:46][cH:47][cH:48]5)[o:49][n:50]4)[n:51]3)[CH2:52][CH2:53]2)=[O:54])[n:55][c:56]([C:57]([F:58])([F:59])[F:60])[cH:61]1.[CH3:62][NH:63][CH:64]([CH2:65][NH2:66])[c:67]1[cH:68][cH:69][cH:70][cH:71][cH:72]1.[CH3:80][C:81]([OH:82])([CH3:83])[CH3:84].[CH:1](=[O:2])[c:3]1[n:4][c:5]([CH:8]2[CH2:9][CH2:10][N:11]([C:14]([CH2:15][n:16]3[n:17][c:18]([C:22]([F:23])([F:24])[F:25])[cH:19][c:20]3[CH3:21])=[O:26])[CH2:12][CH2:13]2)[s:6][cH:7]1.[I:79].[K+:77].[K+:78]>>[C:1]1([c:3]2[n:4][c:5]([CH:8]3[CH2:9][CH2:10][N:11]([C:14]([CH2:15][n:16]4[n:17][c:18]([C:22]([F:23])([F:24])[F:25])[cH:19][c:20]4[CH3:21])=[O:26])[CH2:12][CH2:13]3)[s:6][cH:7]2)=[N:66][CH2:65][CH:64]([c:67]2[cH:68][cH:69][cH:70][cH:71][cH:72]2)[N:63]1[CH3:62]