HRID1208778

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID104967

Cesium(1+)

Cs+

2 次

HCID23005346

B-(3,4-Dihydro-2,2-dimethyl-2H-1-benzopyran-6-yl)boronic acid

C11H15BO3

结构：CCCc1nc(C)c(Br)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1

HCID57460114

未命名化合物

PRODUCTS

生成物

结构：CCCc1nc(C)c(-c2ccc3c(c2)CCC(C)(C)O3)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1

HCID57460122

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7dfcc3afa9ac42c7a40356ec663b7076
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][c:2]1[c:3]([CH3:27])[n:4][c:5]([CH2:24][CH2:25][CH3:26])[n:6]([CH2:9][c:10]2[cH:11][cH:12][c:13](-[c:16]3[c:17]([C:22]#[N:23])[cH:18][cH:19][cH:20][cH:21]3)[cH:14][cH:15]2)[c:7]1=[O:8].[C:43](=[O:44])([O-:45])[O-:46].[CH2:49]1[O:50][CH2:51][CH2:52][O:53][CH2:54]1.[CH3:28][C:29]1([CH3:42])[O:30][c:31]2[cH:32][cH:33][c:34]([B:39]([OH:40])[OH:41])[cH:35][c:36]2[CH2:37][CH2:38]1.[CH3:55][CH2:56][O:57][C:58](=[O:59])[CH3:60].[Cs+:47].[Cs+:48]>>[c:2]1(-[c:34]2[cH:33][cH:32][c:31]3[c:36]([cH:35]2)[CH2:37][CH2:38][C:29]([CH3:28])([CH3:42])[O:30]3)[c:3]([CH3:27])[n:4][c:5]([CH2:24][CH2:25][CH3:26])[n:6]([CH2:9][c:10]2[cH:11][cH:12][c:13](-[c:16]3[c:17]([C:22]#[N:23])[cH:18][cH:19][cH:20][cH:21]3)[cH:14][cH:15]2)[c:7]1=[O:8]