HRID805004

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1140

Toluene

C7H8

HCID6410

tert-Butyl hydroperoxide

C4H10O2

HCID115139

Zirconium cation (4+)

Zr+4

HCID11042391

1H-Indene-2-carboxylic acid, 5-chloro-2,3-dihydro-1-oxo-, methyl ester

C11H9ClO3

结构：CC(C)(C)c1cccc(CNC(c2ccccc2)C(NCc2cccc(C(C)(C)C)c2O)c2ccccc2)c1O

HCID53446333

未命名化合物

HCID178468203

未命名化合物

PRODUCTS

生成物

HCID23995

Zirconium

HCID10977585

1H-Indene-2-carboxylic acid, 5-chloro-2,3-dihydro-2-hydroxy-1-oxo-, methyl ester

C11H9ClO4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-322440baf00e4c16a9821f877da0c3d4
来源数据集: Test data from https://doi.org/10.1039/C8SC04228D
DOI: 10.1039/C8SC04228D
来源说明: Test data from https://doi.org/10.1039/C8SC04228D

反应 SMILES

[C:64]([O:65][OH:66])([CH3:67])([CH3:68])[CH3:69].[CH-:2]([C:3](=[O:4])[CH3:6])[C:7](=[O:5])[CH3:8].[CH3:70][c:71]1[cH:72][cH:73][cH:74][cH:75][cH:76]1.[Cl:49][c:50]1[cH:51][c:52]2[c:56]([cH:57][cH:58]1)[C:55](=[O:59])[CH:54]([C:60](=[O:61])[O:62][CH3:63])[CH2:53]2.[Zr+4:1].[c:9]1([CH:10]([NH:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][c:17]([C:18]([CH3:19])([CH3:20])[CH3:21])[c:22]2[OH:23])[CH:24]([NH:25][CH2:26][c:27]2[cH:28][cH:29][cH:30][c:31]([C:32]([CH3:33])([CH3:34])[CH3:35])[c:36]2[OH:37])[c:38]2[cH:39][cH:40][cH:41][cH:42][cH:43]2)[cH:44][cH:45][cH:46][cH:47][cH:48]1>>[OH:5][C:54]1([C:60](=[O:61])[O:62][CH3:63])[CH2:53][c:52]2[cH:51][c:50]([Cl:49])[cH:58][cH:57][c:56]2[C:55]1=[O:59].[Zr:1]