HRID2162660

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

HCID23938

Palladium

2 次

HCID28179

Fluoride

F-

HCID31275

1,4-Dioxane

C4H8O2

HCID83681

Tris(1,1-dimethylethyl)phosphine

C12H27P

HCID95417

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

C17H14O

3 次

HCID521157

Ethylboronic acid

C2H7BO2

结构：COC(=O)c1ccc(Cl)cc1Nc1cc(C(C)(C)C)nn1-c1ccccc1C

HCID58958608

未命名化合物

PRODUCTS

生成物

结构：CCc1ccc(C(=O)OC)c(Nc2cc(C(C)(C)C)nn2-c2ccccc2C)c1

HCID58958599

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-144897d0b9ce4c9e8000c3d8c61f67a0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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