HRID91792

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID174

Ethylene glycol

C2H6O2

HCID175

Acetate

C2H3O2-

2 次

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID19660

Carbonate Ion

CO3-2

HCID98713

1-Indanone, 4-bromo-

C9H7BrO

HCID105144

Palladium(2+)

Pd+2

HCID2734320

4-tert-Butylphenylboronic acid

C10H15BO2

PRODUCTS

产物

HCID22990519

4-(4-tert-Butyl-phenyl)-indan-1-one

C19H20O

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-6d380664b64e49f79ae2d8451dda68eb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应SMILES

[Br:1][c:2]1[c:3]2[c:7]([cH:8][cH:9][cH:10]1)[C:6](=[O:11])[CH2:5][CH2:4]2.[C:12]([CH3:13])([CH3:14])([CH3:15])[c:16]1[cH:17][cH:18][c:19]([B:22]([OH:23])[OH:24])[cH:20][cH:21]1.[CH3:45][CH2:46][OH:47].[CH3:48][c:49]1[cH:50][cH:51][cH:52][cH:53][cH:54]1.[Na+:25].[Na+:26].[O-:27][C:28](=[O:29])[O-:30].[O-:37][C:38]([CH3:39])=[O:40].[O-:41][C:42]([CH3:43])=[O:44].[OH2:35].[OH:31][CH2:32][CH2:33][OH:34].[Pd+2:36]>>[c:2]1(-[c:19]2[cH:18][cH:17][c:16]([C:12]([CH3:13])([CH3:14])[CH3:15])[cH:21][cH:20]2)[c:3]2[c:7]([cH:8][cH:9][cH:10]1)[C:6](=[O:11])[CH2:5][CH2:4]2