HRID2157862

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID5975

Cyanide

CN-

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID32051

Zinc (II) cation

Zn+2

结构：CCOC(=O)N1c2ccc(C(F)(F)F)cc2C(Nc2ncc(Br)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1CC

HCID178473187

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)N1c2ccc(C(F)(F)F)cc2C(Nc2ncc(C#N)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1CC

HCID178473193

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9f2b79653f744664a37d479cae679f7b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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