HRID318804

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6344

Dichloromethane

CH2Cl2

HCID8028

Tetrahydrofuran

C4H8O

HCID24386

Thionyl chloride

Cl2OS

结构：O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1cccc(C(F)(F)F)c1

HCID53401172

2-Chloro-5-[3-(trifluoromethyl)benzamido]benzoic acid

C15H9ClF3NO3

结构：CN1CCN(C(=O)c2ccc(Nc3ncc(N)cn3)cc2)CC1

HCID58748687

未命名化合物

PRODUCTS

生成物

结构：CN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cc2)CC1

HCID24962187

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-401fd0b0133d44178d25bae14ad37fbe
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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