HRID2147213

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID81531

Diisopropylethylamine

C8H19N

HCID4778234

未命名化合物

结构：CC(C)c1cc(C#N)cc2nc(-c3ccc(CCBr)cc3)oc12

HCID67140802

未命名化合物

PRODUCTS

生成物

结构：CC(C)c1cc(C#N)cc2nc(-c3ccc(CCNC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12

HCID57917036

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1e8bf93b39744627b3e3106a11cf7810
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

[Br:1][CH2:2][CH2:3][c:4]1[cH:5][cH:6][c:7](-[c:10]2[o:11][c:12]3[c:13]([n:14]2)[cH:15][c:16]([C:22]#[N:23])[cH:17][c:18]3[CH:19]([CH3:20])[CH3:21])[cH:8][cH:9]1.[C:50](=[O:51])([OH:52])[O-:53].[CH:41]([N:42]([CH2:43][CH3:44])[CH:45]([CH3:46])[CH3:47])([CH3:48])[CH3:49].[F:24][C:25]([c:26]1[cH:27][cH:28][c:29]([N:32]2[CH2:33][CH2:34][CH:35]([NH2:38])[CH2:36][CH2:37]2)[n:30][cH:31]1)([F:39])[F:40].[Na+:54].[O:55]=[CH:56][N:57]([CH3:58])[CH3:59]>>[CH2:2]([CH2:3][c:4]1[cH:5][cH:6][c:7](-[c:10]2[o:11][c:12]3[c:13]([n:14]2)[cH:15][c:16]([C:22]#[N:23])[cH:17][c:18]3[CH:19]([CH3:20])[CH3:21])[cH:8][cH:9]1)[NH:38][CH:35]1[CH2:34][CH2:33][N:32]([c:29]2[cH:28][cH:27][c:26]([C:25]([F:24])([F:39])[F:40])[cH:31][n:30]2)[CH2:37][CH2:36]1