HRID1149223

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID241

Benzene

C6H6

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID9964

4-(Trifluoromethyl)aniline

C7H6F3N

HCID24386

Thionyl chloride

Cl2OS

HCID81531

Diisopropylethylamine

C8H19N

结构：Cc1cccc(Cl)c1Nc1nc2cc(C(=O)O)c3c(c2[nH]1)CC(C)(C)O3

HCID178425067

未命名化合物

PRODUCTS

生成物

结构：Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)c3c(c2[nH]1)CC(C)(C)O3

HCID178425051

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-efc46792cd44433eb00aa76c1a0fa4c0
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

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