HRID1230831

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID8857

Ethyl acetate

C4H8O2

HCID11534

Bromoacetonitrile

C2H2BrN

HCID31275

1,4-Dioxane

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

结构：COc1ccc(C(NCCCOc2ccc(Cl)cc2Cc2ccccc2)c2ccc(OC)cc2)cc1

HCID69273773

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(C(c2ccc(OC)cc2)N(CC#N)CCCOc2ccc(Cl)cc2Cc2ccccc2)cc1

HCID86610927

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cd271a09c3784c938b718d54a41367c9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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