HRID2143894

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID19838781

1-(Aminooxy)propan-2-ol

C3H9NO2

结构：COC(=O)c1cc(F)c2cncn2c1Nc1ccc(Br)cc1F

HCID59140167

未命名化合物

PRODUCTS

生成物

结构：CC(O)CONC(=O)c1cc(F)c2cncn2c1Nc1ccc(Br)cc1F

HCID72526893

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-729c5d6fe8e345f483cb70931ef63159
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

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