HRID2347142

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID3595059

5-Bromothiophene-2-carbonitrile

C5H2BrNS

HCID61375112

4-Bromo-1-(2-methylpropoxy)-2-nitrobenzene

C10H12BrNO3

结构：c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1

HCID178420554

未命名化合物

PRODUCTS

生成物

结构：CC(C)COc1ccc(-c2ccc(C#N)s2)cc1[N+](=O)[O-]

HCID69008678

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9e4efcef3fa140a3919bdea2ee7759e3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[Br:1][c:2]1[cH:3][c:4]([N+:13](=[O:14])[O-:15])[c:5]([O:8][CH2:9][CH:10]([CH3:11])[CH3:12])[cH:6][cH:7]1.[Br:21][c:22]1[cH:23][cH:24][c:25]([C:27]#[N:28])[s:26]1.[CH2:126]1[O:127][CH2:128][CH2:129][O:130][CH2:131]1.[CH3:17][C:18](=[O:19])[O-:20].[CH3:35][c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1.[CH3:43][CH2:44][O:45][C:46](=[O:47])[CH3:48].[K+:16].[Na+:29].[Na+:30].[O-:31][C:32](=[O:33])[O-:34].[OH2:42].[cH:49]1[cH:50][cH:51][c:52]([P:53]([Pd:54]([P:55]([c:56]2[cH:57][cH:58][cH:59][cH:60][cH:61]2)([c:62]2[cH:63][cH:64][cH:65][cH:66][cH:67]2)[c:68]2[cH:69][cH:70][cH:71][cH:72][cH:73]2)([P:74]([c:75]2[cH:76][cH:77][cH:78][cH:79][cH:80]2)([c:81]2[cH:82][cH:83][cH:84][cH:85][cH:86]2)[c:87]2[cH:88][cH:89][cH:90][cH:91][cH:92]2)[P:93]([c:94]2[cH:95][cH:96][cH:97][cH:98][cH:99]2)([c:100]2[cH:101][cH:102][cH:103][cH:104][cH:105]2)[c:106]2[cH:107][cH:108][cH:109][cH:110][cH:111]2)([c:112]2[cH:113][cH:114][cH:115][cH:116][cH:117]2)[c:118]2[cH:119][cH:120][cH:121][cH:122][cH:123]2)[cH:124][cH:125]1>>[c:2]1(-[c:22]2[cH:23][cH:24][c:25]([C:27]#[N:28])[s:26]2)[cH:3][c:4]([N+:13](=[O:14])[O-:15])[c:5]([O:8][CH2:9][CH:10]([CH3:11])[CH3:12])[cH:6][cH:7]1