HRID672903

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID260

Hydrogen Bromide

BrH

3 次

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID81531

Diisopropylethylamine

C8H19N

HCID23512657

6-Cyanopyridine-3-carbonyl chloride

C7H3ClN2O

结构：CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCNC4)n[nH]c2c1

HCID178436901

未命名化合物

PRODUCTS

生成物

结构：CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3ccc(C#N)nc3)C4)n[nH]c2c1

HCID178436915

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d41037c1c8fd4e89ad0a3c7fa1f7a73e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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