HRID93199

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7972

4-Methylmorpholine

C5H11NO

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID58072303

未命名化合物

HCID66620126

未命名化合物

PRODUCTS

生成物

结构：CC(C#N)(Cn1cc2ncc(Br)cc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1F

HCID68710851

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-311f545002834dd99d3e5c7c12904c80
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

[CH2:17]([N:18]=[C:19]=[N:20][CH2:21][CH2:22][CH2:23][N:24]([CH3:25])[CH3:26])[CH3:27].[CH3:39][N:40]1[CH2:41][CH2:42][O:43][CH2:44][CH2:45]1.[ClH:16].[F:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][cH:8][c:9]([O:11][C:12]([F:13])([F:14])[F:15])[cH:10]1.[NH2:46][C:47]([C:48]#[N:49])([CH2:50][n:51]1[n:52][c:53]2[c:54]([n:55][cH:56][c:57]([Br:59])[cH:58]2)[cH:60]1)[CH3:61].[O:62]=[CH:63][N:64]([CH3:65])[CH3:66].[OH2:28].[OH:29][n:30]1[c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]2[n:37][n:38]1>>[F:1][c:2]1[c:3]([C:4](=[O:6])[NH:46][C:47]([C:48]#[N:49])([CH2:50][n:51]2[n:52][c:53]3[c:54]([n:55][cH:56][c:57]([Br:59])[cH:58]3)[cH:60]2)[CH3:61])[cH:7][cH:8][c:9]([O:11][C:12]([F:13])([F:14])[F:15])[cH:10]1