HRID90280

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

结构：CCCc1nc(C)n(-c2ccc(OC(C)(C)C=O)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1

HCID57460945

未命名化合物

HCID178477777

未命名化合物

PRODUCTS

生成物

结构：CCCc1nc(C)n(-c2ccc(OC(C)(C)C(C)O)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1

HCID57460946

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6a79aaa39bb345b3a79f502f851100b1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[Br-:39].[CH3:1][C:2]([CH:3]=[O:4])([O:5][c:6]1[cH:7][cH:8][c:9](-[n:12]2[c:13]([CH3:37])[n:14][c:15]([CH2:34][CH2:35][CH3:36])[c:16]([CH2:19][c:20]3[cH:21][cH:22][c:23](-[c:26]4[c:27]([C:32]#[N:33])[cH:28][cH:29][cH:30][cH:31]4)[cH:24][cH:25]3)[c:17]2=[O:18])[cH:10][cH:11]1)[CH3:38].[CH3:40][Mg+:41].[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH3:47].[O:49]1[CH2:50][CH2:51][CH2:52][CH2:53]1.[OH2:48]>>[CH3:1][C:2]([CH:3]([OH:4])[CH3:42])([O:5][c:6]1[cH:7][cH:8][c:9](-[n:12]2[c:13]([CH3:37])[n:14][c:15]([CH2:34][CH2:35][CH3:36])[c:16]([CH2:19][c:20]3[cH:21][cH:22][c:23](-[c:26]4[c:27]([C:32]#[N:33])[cH:28][cH:29][cH:30][cH:31]4)[cH:24][cH:25]3)[c:17]2=[O:18])[cH:10][cH:11]1)[CH3:38]