HRID1573595

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID114942

Titanium(4+)

Ti+4

HCID4574913

未命名化合物

4 次

HCID15719078

5-Aminoquinolin-2(1H)-one

C9H8N2O

结构：CCC(CC(O)(C=O)C(F)(F)F)c1ccc(F)c(Cl)c1OC

HCID86615336

未命名化合物

PRODUCTS

生成物

结构：CCC(CC(O)(C=Nc1cccc2[nH]c(=O)ccc12)C(F)(F)F)c1ccc(F)c(Cl)c1OC

HCID178447125

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-28832988cce74811aab5a1f7174abd97
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

[CH3:35][C:36](=[O:37])[OH:38].[CH3:40][c:41]1[cH:42][cH:43][cH:44][cH:45][cH:46]1.[CH3:47][C:48]([CH3:49])([O-:50])[CH3:51].[CH3:53][C:54]([CH3:55])([O-:56])[CH3:57].[CH3:58][C:59]([CH3:60])([O-:61])[CH3:62].[CH3:63][C:64]([CH3:65])([O-:66])[CH3:67].[Cl:1][c:2]1[c:3]([O:21][CH3:22])[c:4]([CH:9]([CH2:10][C:11]([CH:12]=[O:13])([C:14]([F:15])([F:16])[F:17])[OH:18])[CH2:19][CH3:20])[cH:5][cH:6][c:7]1[F:8].[NH2:23][c:24]1[c:25]2[cH:26][cH:27][c:28](=[O:34])[nH:29][c:30]2[cH:31][cH:32][cH:33]1.[OH2:39].[Ti+4:52]>>[Cl:1][c:2]1[c:3]([O:21][CH3:22])[c:4]([CH:9]([CH2:10][C:11]([CH:12]=[N:23][c:24]2[c:25]3[cH:26][cH:27][c:28](=[O:34])[nH:29][c:30]3[cH:31][cH:32][cH:33]2)([C:14]([F:15])([F:16])[F:17])[OH:18])[CH2:19][CH3:20])[cH:5][cH:6][c:7]1[F:8]