HRID2348882

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID11776

Triphenylphosphine

C18H15P

2 次

HCID19660

Carbonate

CO3-2

HCID24290

未命名化合物

HCID31275

1,4-Dioxane

C4H8O2

HCID2734344

4-(Dimethylamino)phenylboronic acid

C8H12BNO2

结构：O=C(c1cccc(I)c1)c1cn(C2CCCC2)c2ncnc(Cl)c12

HCID86760548

未命名化合物

PRODUCTS

生成物

结构：CN(C)c1ccc(-c2cccc(C(=O)c3cn(C4CCCC4)c4ncnc(Cl)c34)c2)cc1

HCID86760550

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0ca018c0b39a463b8180f79e80b70096
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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