HRID698248

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID923

Sodium ion

Na+

2 次

HCID8857

Ethyl acetate

C4H8O2

HCID11776

Triphenylphosphine

C18H15P

HCID19660

Carbonate

CO3-2

HCID105144

Palladium(2+)

Pd+2

HCID2734378

3-Pyridinylboronic acid

C5H6BNO2

结构：CCC(CC)c1cc(C)nn2c(-c3scc(Br)c3C)c(C)nc12

HCID57932970

未命名化合物

PRODUCTS

生成物

结构：CCC(CC)c1cc(C)nn2c(-c3scc(-c4cccnc4)c3C)c(C)nc12

HCID57933088

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ab4f111e1033421aa687c921d1d20f41
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[Br:1][c:2]1[c:3]([CH3:23])[c:4](-[c:7]2[c:8]([CH3:22])[n:9][c:10]3[n:11]2[n:12][c:13]([CH3:21])[cH:14][c:15]3[CH:16]([CH2:17][CH3:18])[CH2:19][CH3:20])[s:5][cH:6]1.[C:33](=[O:34])([O-:35])[O-:36].[CH3:58][CH2:59][O:60][C:61]([CH3:62])=[O:63].[Na+:37].[Na+:38].[O-:65][C:66]([CH3:67])=[O:68].[O-:69][C:70]([CH3:71])=[O:72].[Pd+2:64].[c:39]1([P:40]([c:41]2[cH:42][cH:43][cH:44][cH:45][cH:46]2)[c:47]2[cH:48][cH:49][cH:50][cH:51][cH:52]2)[cH:53][cH:54][cH:55][cH:56][cH:57]1.[n:24]1[cH:25][c:26]([B:30]([OH:31])[OH:32])[cH:27][cH:28][cH:29]1>>[c:2]1(-[c:26]2[cH:25][n:24][cH:29][cH:28][cH:27]2)[c:3]([CH3:23])[c:4](-[c:7]2[c:8]([CH3:22])[n:9][c:10]3[n:11]2[n:12][c:13]([CH3:21])[cH:14][c:15]3[CH:16]([CH2:17][CH3:18])[CH2:19][CH3:20])[s:5][cH:6]1