HRID170789

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID11776

Triphenylphosphine

C18H15P

4 次

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID4193595

4-Chloro-2-fluorophenylboronic acid

C6H5BClFO2

结构：CNC(=O)C(CC(C)C)NC(=O)c1nc(Br)n2c1CN(C)CCC2

HCID66931917

未命名化合物

PRODUCTS

生成物

结构：CNC(=O)C(CC(C)C)NC(=O)c1nc(-c2ccc(Cl)cc2F)n2c1CN(C)CCC2

HCID66931719

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ac4a58ca017641bcb59b834d8167163a
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[n:3][c:4]([C:13](=[O:14])[NH:15][CH:16]([C:17](=[O:18])[NH:19][CH3:20])[CH2:21][CH:22]([CH3:23])[CH3:24])[c:5]2[n:6]1[CH2:7][CH2:8][CH2:9][N:10]([CH3:12])[CH2:11]2.[C:25](=[O:26])([O-:27])[O-:28].[F:31][c:32]1[c:33]([B:39]([OH:40])[OH:41])[cH:34][cH:35][c:36]([Cl:38])[cH:37]1.[K+:29].[K+:30].[O:42]1[CH2:43][CH2:44][O:45][CH2:46][CH2:47]1.[OH2:48].[Pd:125].[Pd:126].[c:106]1([P:107]([c:108]2[cH:109][cH:110][cH:111][cH:112][cH:113]2)[c:114]2[cH:115][cH:116][cH:117][cH:118][cH:119]2)[cH:120][cH:121][cH:122][cH:123][cH:124]1.[c:49]1([P:50]([c:51]2[cH:52][cH:53][cH:54][cH:55][cH:56]2)[c:57]2[cH:58][cH:59][cH:60][cH:61][cH:62]2)[cH:63][cH:64][cH:65][cH:66][cH:67]1.[c:68]1([P:69]([c:70]2[cH:71][cH:72][cH:73][cH:74][cH:75]2)[c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)[cH:82][cH:83][cH:84][cH:85][cH:86]1.[c:87]1([P:88]([c:89]2[cH:90][cH:91][cH:92][cH:93][cH:94]2)[c:95]2[cH:96][cH:97][cH:98][cH:99][cH:100]2)[cH:101][cH:102][cH:103][cH:104][cH:105]1>>[c:2]1(-[c:33]2[c:32]([F:31])[cH:37][c:36]([Cl:38])[cH:35][cH:34]2)[n:3][c:4]([C:13](=[O:14])[NH:15][CH:16]([C:17](=[O:18])[NH:19][CH3:20])[CH2:21][CH:22]([CH3:23])[CH3:24])[c:5]2[n:6]1[CH2:7][CH2:8][CH2:9][N:10]([CH3:12])[CH2:11]2