HRID284554

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID19660

Carbonate

CO3-2

HCID79799

p-Tolueneboronic acid

C7H9BO2

HCID80580

Benzoic acid, 3-iodo-5-nitro-

C7H4INO4

HCID104967

Cesium(1+)

Cs+

2 次

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：Cc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1

HCID53224898

4'-Methyl-5-nitro[1,1'-biphenyl]-3-carboxylic acid

C14H11NO4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5674953b82de4c7b8961754f781b2ce6
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[C:24](=[O:25])([O-:26])[O-:27].[CH3:32][c:33]1[cH:34][cH:35][cH:36][cH:37][cH:38]1.[CH3:39][CH2:40][OH:41].[Cs+:28].[Cs+:29].[I:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[cH:8][c:9]([N+:11](=[O:12])[O-:13])[cH:10]1.[Na+:31].[OH-:30].[OH2:42].[c:14]1([CH3:23])[cH:15][cH:16][c:17]([B:20]([OH:21])[OH:22])[cH:18][cH:19]1.[cH:43]1[cH:44][cH:45][c:46]([P:47]([Pd:48]([P:49]([c:50]2[cH:51][cH:52][cH:53][cH:54][cH:55]2)([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)([P:68]([c:69]2[cH:70][cH:71][cH:72][cH:73][cH:74]2)([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)[P:87]([c:88]2[cH:89][cH:90][cH:91][cH:92][cH:93]2)([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)[cH:118][cH:119]1>>[c:2]1(-[c:17]2[cH:16][cH:15][c:14]([CH3:23])[cH:19][cH:18]2)[cH:3][c:4]([C:5](=[O:6])[OH:7])[cH:8][c:9]([N+:11](=[O:12])[O-:13])[cH:10]1