HRID517187

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID4608304

5-(3,4,5-Trimethoxyphenyl)-1,3-cyclohexanedione

C15H18O5

结构：N#Cc1ccc(C(NC(=O)Nc2cccc(C(F)(F)F)c2)C2=C(O)CC(C(F)(F)F)CC2=O)cc1

HCID86732301

未命名化合物

2 次

PRODUCTS

生成物

结构：COc1cc(C2CC(=O)C(C(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccc(C#N)cc3)=C(O)C2)cc(OC)c1OC

HCID86732306

未命名化合物

PROCEDURE

实验过程

The title compound is prepared in analogy to 1-((4-cyanophenyl)(2-hydroxy-6-oxo-4-(tri-fluoromethyl)cyclohex-1-enyl)methyl)-3-(3-(trifluoromethyl)phenyl)urea (intermediate 12), using 5-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dione (300 mg, 1.08 mmol) as starting material. Yield: 590 mg; ESI mass spectrum [M+H]+=596, Retention time HPLC: 0.76 min (V011_S01).

WORKUP

后处理

custom0.76 min (V011_S01)

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bd91dd1f258c4a5cad79a533632c2cf3
来源数据集: uspto-grants-2015_08
DOI: 10.6084/m9.figshare.5104873.v1
专利: US09115093B2
来源说明: uspto-grants-2015_08

反应 SMILES

[C:1]([C:3]1[CH:8]=[CH:7][C:6]([CH:9]([C:24]2[C:29](=[O:30])[CH2:28][CH:27]([C:31](F)(F)F)[CH2:26][C:25]=2[OH:35])[NH:10][C:11]([NH:13][C:14]2[CH:19]=[CH:18][CH:17]=[C:16]([C:20]([F:23])([F:22])[F:21])[CH:15]=2)=[O:12])=[CH:5][CH:4]=1)#[N:2].[CH3:36][O:37][C:38]1[CH:39]=C(C2CC(=O)CC(=O)C2)[CH:41]=[C:42]([O:46][CH3:47])[C:43]=1[O:44][CH3:45]>>[C:1]([C:3]1[CH:4]=[CH:5][C:6]([CH:9]([C:24]2[C:29](=[O:30])[CH2:28][CH:27]([C:31]3[CH:39]=[C:38]([O:37][CH3:36])[C:43]([O:44][CH3:45])=[C:42]([O:46][CH3:47])[CH:41]=3)[CH2:26][C:25]=2[OH:35])[NH:10][C:11]([NH:13][C:14]2[CH:19]=[CH:18][CH:17]=[C:16]([C:20]([F:22])([F:21])[F:23])[CH:15]=2)=[O:12])=[CH:7][CH:8]=1)#[N:2]