HRID158838

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID813

Potassium cation

K+

3 次

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID28179

Fluoride

F-

HCID22309460

[5-(Methoxycarbonyl)pyridin-3-yl]boronic acid

C7H8BNO4

HCID54310924

4-Bromo-2-fluoro-1-(2,2,2-trifluoroethyl)benzene

C8H5BrF4

结构：c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1

HCID178420554

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1cncc(-c2ccc(CC(F)(F)F)c(F)c2)c1

HCID58116533

3-Pyridinecarboxylic acid, 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]-, methyl ester

C15H11F4NO2

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-50b345e2e0c243a8aaa59c4cbbba2be2
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

[Br:1][c:2]1[cH:3][c:4]([F:13])[c:5]([CH2:8][C:9]([F:10])([F:11])[F:12])[cH:6][cH:7]1.[C:28](=[O:29])([O-:30])[O-:31].[CH3:15][O:16][C:17](=[O:18])[c:19]1[cH:20][c:21]([B:25]([OH:26])[OH:27])[cH:22][n:23][cH:24]1.[CH3:36][c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1.[CH3:43][CH2:44][OH:45].[CH3:47][CH2:48][O:49][C:50](=[O:51])[CH3:52].[ClH:14].[F-:34].[K+:32].[K+:33].[K+:35].[OH2:46].[cH:53]1[cH:54][cH:55][c:56]([P:57]([Pd:58]([P:59]([c:60]2[cH:61][cH:62][cH:63][cH:64][cH:65]2)([c:66]2[cH:67][cH:68][cH:69][cH:70][cH:71]2)[c:72]2[cH:73][cH:74][cH:75][cH:76][cH:77]2)([P:78]([c:79]2[cH:80][cH:81][cH:82][cH:83][cH:84]2)([c:85]2[cH:86][cH:87][cH:88][cH:89][cH:90]2)[c:91]2[cH:92][cH:93][cH:94][cH:95][cH:96]2)[P:97]([c:98]2[cH:99][cH:100][cH:101][cH:102][cH:103]2)([c:104]2[cH:105][cH:106][cH:107][cH:108][cH:109]2)[c:110]2[cH:111][cH:112][cH:113][cH:114][cH:115]2)([c:116]2[cH:117][cH:118][cH:119][cH:120][cH:121]2)[c:122]2[cH:123][cH:124][cH:125][cH:126][cH:127]2)[cH:128][cH:129]1>>[c:2]1(-[c:21]2[cH:20][c:19]([C:17]([O:16][CH3:15])=[O:18])[cH:24][n:23][cH:22]2)[cH:3][c:4]([F:13])[c:5]([CH2:8][C:9]([F:10])([F:11])[F:12])[cH:6][cH:7]1