HRID158822

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID8150

Diethylene glycol dimethyl ether

C6H14O3

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

2 次

HCID95417

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

C17H14O

3 次

HCID2734389

4-(Trifluoromethyl)phenylboronic acid

C7H6BF3O2

结构：N#Cc1nn(-c2c(Cl)cc(Br)cc2Cl)c(N)c1SC(F)(F)F

HCID15430816

未命名化合物

PRODUCTS

生成物

结构：N#Cc1nn(-c2c(Cl)cc(-c3ccc(C(F)(F)F)cc3)cc2Cl)c(N)c1SC(F)(F)F

HCID15430817

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-104549b0045e4bd9b80c56910224e5d3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH3:42][O:43][CH2:44][CH2:45][O:46][CH2:47][CH2:48][O:49][CH3:50].[CH:53](=[CH:54][C:55]([CH:56]=[CH:57][c:58]1[cH:59][cH:60][cH:61][cH:62][cH:63]1)=[O:64])[c:65]1[cH:66][cH:67][cH:68][cH:69][cH:70]1.[CH:71](=[CH:72][C:73]([CH:74]=[CH:75][c:76]1[cH:77][cH:78][cH:79][cH:80][cH:81]1)=[O:82])[c:83]1[cH:84][cH:85][cH:86][cH:87][cH:88]1.[CH:89](=[CH:90][C:91]([CH:92]=[CH:93][c:94]1[cH:95][cH:96][cH:97][cH:98][cH:99]1)=[O:100])[c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1.[F:23][C:24]([c:25]1[cH:26][cH:27][c:28]([B:31]([OH:32])[OH:33])[cH:29][cH:30]1)([F:34])[F:35].[K+:36].[K+:37].[NH2:1][c:2]1[c:3]([S:18][C:19]([F:20])([F:21])[F:22])[c:4]([C:16]#[N:17])[n:5][n:6]1-[c:7]1[c:8]([Cl:15])[cH:9][c:10]([Br:14])[cH:11][c:12]1[Cl:13].[O-:38][C:39]([O-:40])=[O:41].[OH2:107].[Pd:51].[Pd:52]>>[NH2:1][c:2]1[c:3]([S:18][C:19]([F:20])([F:21])[F:22])[c:4]([C:16]#[N:17])[n:5][n:6]1-[c:7]1[c:8]([Cl:15])[cH:9][c:10](-[c:28]2[cH:27][cH:26][c:25]([C:24]([F:23])([F:34])[F:35])[cH:30][cH:29]2)[cH:11][c:12]1[Cl:13]