HRID1126244

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID6405

2-Methyl-2-butanol

C5H12O

HCID10009

3-Pyridinamine

C5H6N2

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

2 次

HCID95417

1,5-Diphenyl-1,4-pentadien-3-one

C17H14O

3 次

结构：COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1I

HCID66682970

未命名化合物

PRODUCTS

生成物

结构：COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1Nc1cccnc1

HCID58063619

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d004ba453e1a409e99192c1f3ab56b5d
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:40](=[O:41])([O-:42])[O-:43].[C:46]([OH:47])([CH2:48][CH3:49])([CH3:50])[CH3:51].[F:8][c:9]1[cH:10][cH:11][cH:12][c:13]2[c:14]1[CH2:15][CH2:16][CH:17]([n:26]1[n:27][n:28][c:29](-[c:31]3[cH:32][c:33]([O:38][CH3:39])[c:34]([I:37])[cH:35][cH:36]3)[cH:30]1)[C:18](=[O:25])[N:19]2[CH2:20][C:21]([F:22])([F:23])[F:24].[K+:44].[K+:45].[O:54]=[C:55]([CH:56]=[CH:57][c:58]1[cH:59][cH:60][cH:61][cH:62][cH:63]1)[CH:64]=[CH:65][c:66]1[cH:67][cH:68][cH:69][cH:70][cH:71]1.[O:72]=[C:73]([CH:74]=[CH:75][c:76]1[cH:77][cH:78][cH:79][cH:80][cH:81]1)[CH:82]=[CH:83][c:84]1[cH:85][cH:86][cH:87][cH:88][cH:89]1.[O:90]=[C:91]([CH:92]=[CH:93][c:94]1[cH:95][cH:96][cH:97][cH:98][cH:99]1)[CH:100]=[CH:101][c:102]1[cH:103][cH:104][cH:105][cH:106][cH:107]1.[Pd:52].[Pd:53].[n:1]1[cH:2][c:3]([NH2:7])[cH:4][cH:5][cH:6]1>>[n:1]1[cH:2][c:3]([NH:7][c:34]2[c:33]([O:38][CH3:39])[cH:32][c:31](-[c:29]3[n:28][n:27][n:26]([CH:17]4[CH2:16][CH2:15][c:14]5[c:9]([F:8])[cH:10][cH:11][cH:12][c:13]5[N:19]([CH2:20][C:21]([F:22])([F:23])[F:24])[C:18]4=[O:25])[cH:30]3)[cH:36][cH:35]2)[cH:4][cH:5][cH:6]1