HRID99322

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

2 次

HCID8028

Tetrahydrofuran

C4H8O

HCID8900

Heptane

C7H16

HCID23938

Palladium

2 次

HCID90686

4'-Chlorovalerophenone

C11H13ClO

HCID95417

1,5-Diphenyl-1,4-pentadien-3-one

C17H14O

3 次

HCID4574913

未命名化合物

HCID11334366

Tert-butyl 4-bromobenzoate

C11H13BrO2

PRODUCTS

生成物

结构：CCCC(C(=O)c1ccc(Cl)cc1)c1ccc(C(=O)OC(C)(C)C)cc1

HCID58349443

tert-Butyl 4-[1-(4-chlorophenyl)-1-oxopentan-2-yl]benzoate

C22H25ClO3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3501fc80461a4124a9e410d54884195a
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:20][c:21]1[cH:22][cH:23][c:24]([C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[cH:32][cH:33]1.[CH2:102]1[O:103][CH2:104][CH2:105][CH2:106]1.[CH3:1][C:2]([CH3:3])([O-:4])[CH3:5].[CH3:39][CH2:40][CH2:41][CH2:42][CH2:43][CH2:44][CH3:45].[Cl:7][c:8]1[cH:9][cH:10][c:11]([C:14]([CH2:15][CH2:16][CH2:17][CH3:18])=[O:19])[cH:12][cH:13]1.[Na+:38].[Na+:6].[O-:34][C:35]([OH:36])=[O:37].[O:48]=[C:49]([CH:50]=[CH:51][c:52]1[cH:53][cH:54][cH:55][cH:56][cH:57]1)[CH:58]=[CH:59][c:60]1[cH:61][cH:62][cH:63][cH:64][cH:65]1.[O:66]=[C:67]([CH:68]=[CH:69][c:70]1[cH:71][cH:72][cH:73][cH:74][cH:75]1)[CH:76]=[CH:77][c:78]1[cH:79][cH:80][cH:81][cH:82][cH:83]1.[O:84]=[C:85]([CH:86]=[CH:87][c:88]1[cH:89][cH:90][cH:91][cH:92][cH:93]1)[CH:94]=[CH:95][c:96]1[cH:97][cH:98][cH:99][cH:100][cH:101]1.[Pd:46].[Pd:47]>>[Cl:7][c:8]1[cH:9][cH:10][c:11]([C:14]([CH:15]([CH2:16][CH2:17][CH3:18])[c:21]2[cH:22][cH:23][c:24]([C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[cH:32][cH:33]2)=[O:19])[cH:12][cH:13]1