HRID86719

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID15807

2-Ethylbenzimidazole

C9H10N2

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID95417

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

C17H14O

3 次

HCID104967

Cesium(1+)

Cs+

2 次

结构：Cn1c(CCN2CCC(F)(F)CC2)nc2c(N3CCOCC3)nc(Cl)nc21

HCID59605596

未命名化合物

PRODUCTS

生成物

结构：CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CCN3CCC(F)(F)CC3)n(C)c2n1

HCID59605765

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1d36a5119c0243f2bf139935e817605b
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:39](=[O:40])([O-:41])[O-:42].[CH2:28]([CH3:29])[c:30]1[nH:31][c:32]2[c:33]([n:34]1)[cH:35][cH:36][cH:37][cH:38]2.[Cl:1][c:2]1[n:3][c:4]([N:22]2[CH2:23][CH2:24][O:25][CH2:26][CH2:27]2)[c:5]2[n:6][c:7]([CH2:12][CH2:13][N:14]3[CH2:15][CH2:16][C:17]([F:20])([F:21])[CH2:18][CH2:19]3)[n:8]([CH3:11])[c:9]2[n:10]1.[Cs+:43].[Cs+:44].[O:45]1[CH2:46][CH2:47][O:48][CH2:49][CH2:50]1.[O:53]=[C:54]([CH:55]=[CH:56][c:57]1[cH:58][cH:59][cH:60][cH:61][cH:62]1)[CH:63]=[CH:64][c:65]1[cH:66][cH:67][cH:68][cH:69][cH:70]1.[O:71]=[C:72]([CH:73]=[CH:74][c:75]1[cH:76][cH:77][cH:78][cH:79][cH:80]1)[CH:81]=[CH:82][c:83]1[cH:84][cH:85][cH:86][cH:87][cH:88]1.[O:89]=[C:90]([CH:91]=[CH:92][c:93]1[cH:94][cH:95][cH:96][cH:97][cH:98]1)[CH:99]=[CH:100][c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1.[Pd:51].[Pd:52]>>[c:2]1(-[n:31]2[c:30]([CH2:28][CH3:29])[n:34][c:33]3[c:32]2[cH:38][cH:37][cH:36][cH:35]3)[n:3][c:4]([N:22]2[CH2:23][CH2:24][O:25][CH2:26][CH2:27]2)[c:5]2[n:6][c:7]([CH2:12][CH2:13][N:14]3[CH2:15][CH2:16][C:17]([F:20])([F:21])[CH2:18][CH2:19]3)[n:8]([CH3:11])[c:9]2[n:10]1