HRID1146225

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

HCID7375

3-(Trifluoromethyl)aniline

C7H6F3N

HCID26255

Tetrafluoroborate

BF4-

HCID81531

Diisopropylethylamine

C8H19N

HCID130500

未命名化合物

结构：O=C(O)c1ccc(C(F)(F)F)c(Nc2ncccc2-c2ccncn2)c1

HCID66970406

未命名化合物

PRODUCTS

生成物

结构：O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)c(Nc2ncccc2-c2ccncn2)c1

HCID58587779

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-48612e3035c246cfb2b25dfea17b71e0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[B-:38]([F:39])([F:40])([F:41])[F:42].[C:69](=[O:70])([OH:71])[O-:72].[CH:60]([N:61]([CH2:62][CH3:63])[CH:64]([CH3:65])[CH3:66])([CH3:67])[CH3:68].[F:27][C:28]([c:29]1[cH:30][c:31]([NH2:35])[cH:32][cH:33][cH:34]1)([F:36])[F:37].[Na+:73].[O:74]=[CH:75][N:76]([CH3:77])[CH3:78].[n:1]1[cH:2][n:3][c:4](-[c:7]2[c:8]([NH:13][c:14]3[cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20][cH:21][c:22]3[C:23]([F:24])([F:25])[F:26])[n:9][cH:10][cH:11][cH:12]2)[cH:5][cH:6]1.[n:43]1([O:44][C:45]([N:46]([CH3:47])[CH3:48])=[N+:49]([CH3:50])[CH3:51])[c:52]2[cH:53][cH:54][cH:55][cH:56][c:57]2[n:58][n:59]1>>[n:1]1[cH:2][n:3][c:4](-[c:7]2[c:8]([NH:13][c:14]3[cH:15][c:16]([C:17](=[O:18])[NH:35][c:31]4[cH:30][c:29]([C:28]([F:27])([F:36])[F:37])[cH:34][cH:33][cH:32]4)[cH:20][cH:21][c:22]3[C:23]([F:24])([F:25])[F:26])[n:9][cH:10][cH:11][cH:12]2)[cH:5][cH:6]1