HRID1574176

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric acid

C6H8O7

HCID313

Hydrochloric Acid

ClH

HCID7937

2,6-Dimethylpyridine

C7H9N

2 次

HCID24386

Thionyl chloride

Cl2OS

HCID3587356

未命名化合物

HCID4589692

3-Methylisoxazole-4-carboxylic acid

C5H5NO3

HCID57582327

未命名化合物

PRODUCTS

生成物

结构：Cc1nocc1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(N)n1

HCID25159060

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f30d5e8a0d3544dcb2e0834d80035e60
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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