HRID1547007

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID104967

Cesium(1+)

Cs+

2 次

HCID105144

Palladium(2+)

Pd+2

HCID2734369

[4-(Methoxycarbonyl)phenyl]boronic acid

C8H9BO4

结构：CC(C)C(NC(=O)c1cccc(Br)c1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1

HCID67299923

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1ccc(-c2cccc(C(=O)NC(C(=O)N3CCC(O)(c4ccc(Cl)cc4)C(C)(C)C3)C(C)C)c2)cc1

HCID76725526

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-efd72e152f684659a4a8ee39f48e5b8f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[Br:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[NH:7][CH:8]([C:9](=[O:10])[N:11]2[CH2:12][C:13]([CH3:25])([CH3:26])[C:14]([OH:17])([c:18]3[cH:19][cH:20][c:21]([Cl:24])[cH:22][cH:23]3)[CH2:15][CH2:16]2)[CH:27]([CH3:28])[CH3:29])[cH:30][cH:31][cH:32]1.[C:46](=[O:47])([O-:48])[O-:49].[CH3:33][O:34][C:35](=[O:36])[c:37]1[cH:38][cH:39][c:40]([B:43]([OH:44])[OH:45])[cH:41][cH:42]1.[CH3:57][CH2:58][O:59][C:60]([CH3:61])=[O:62].[Cs+:50].[Cs+:51].[O-:64][C:65]([CH3:66])=[O:67].[O-:68][C:69]([CH3:70])=[O:71].[O:52]=[CH:53][N:54]([CH3:55])[CH3:56].[Pd+2:63]>>[c:2]1(-[c:40]2[cH:39][cH:38][c:37]([C:35]([O:34][CH3:33])=[O:36])[cH:42][cH:41]2)[cH:3][c:4]([C:5](=[O:6])[NH:7][CH:8]([C:9](=[O:10])[N:11]2[CH2:12][C:13]([CH3:25])([CH3:26])[C:14]([OH:17])([c:18]3[cH:19][cH:20][c:21]([Cl:24])[cH:22][cH:23]3)[CH2:15][CH2:16]2)[CH:27]([CH3:28])[CH3:29])[cH:30][cH:31][cH:32]1