HRID694866

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID68410

2-Methylpropane-1,2-diol

C4H10O2

HCID4589190

5-Isopropyl-2-methoxyphenylboronic acid

C10H15BO3

HCID53363644

2-Iodo-5-(trifluoromethyl)benzonitrile

C8H3F3IN

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：COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1C#N

HCID53363645

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e197b70fdcd3484783279d6506d923d2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[C:28](=[O:29])([O-:30])[O-:31].[CH3:34][CH2:35][OH:36].[CH3:37][C:38]([OH:39])([CH3:40])[CH2:41][OH:42].[CH:14]([CH3:15])([CH3:16])[c:17]1[cH:18][cH:19][c:20]([O:26][CH3:27])[c:21]([B:23]([OH:24])[OH:25])[cH:22]1.[I:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][c:7]([C:10]([F:11])([F:12])[F:13])[cH:8][cH:9]1.[Na+:32].[Na+:33].[OH2:120].[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:21]2[c:20]([O:26][CH3:27])[cH:19][cH:18][c:17]([CH:14]([CH3:15])[CH3:16])[cH:22]2)[c:3]([C:4]#[N:5])[cH:6][c:7]([C:10]([F:11])([F:12])[F:13])[cH:8][cH:9]1