HRID2347560

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7912

Diisopropylamine

C6H15N

HCID8258

2-Methyl-3-butyn-2-ol

C5H8O

HCID8857

Ethyl acetate

C4H8O2

HCID83717

Copper iodide (CuI2)

CuI2

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

结构：N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(Br)ccc3c2[nH]1

HCID178509773

未命名化合物

PRODUCTS

生成物

结构：CC(C)(O)C#Cc1ccc2c(c1)c1cc(Cl)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21

HCID178459032

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-48e3bded7d444cba9eb93d7cb18eca00
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]2[c:5]3[cH:6][c:7]([Cl:29])[cH:8][cH:9][c:10]3[c:11]3[c:12]([nH:13][c:14](-[c:16]4[c:17]([C:18]#[N:19])[cH:20][cH:21][cH:22][c:23]4[C:24]#[N:25])[n:15]3)[c:26]2[cH:27][cH:28]1.[CH3:30][C:31]([CH3:32])([C:33]#[CH:34])[OH:35].[CH3:49][CH2:50][O:51][C:52](=[O:53])[CH3:54].[CH:36]([NH:37][CH:38]([CH3:39])[CH3:40])([CH3:41])[CH3:42].[Cu:132]([I:133])[I:134].[O:44]=[CH:45][N:46]([CH3:47])[CH3:48].[OH2:43].[cH:55]1[cH:56][cH:57][c:58]([P:59]([Pd:60]([P:61]([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)[c:74]2[cH:75][cH:76][cH:77][cH:78][cH:79]2)([P:80]([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)[c:93]2[cH:94][cH:95][cH:96][cH:97][cH:98]2)[P:99]([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)[c:124]2[cH:125][cH:126][cH:127][cH:128][cH:129]2)[cH:130][cH:131]1>>[c:2]1([C:34]#[C:33][C:31]([CH3:30])([CH3:32])[OH:35])[cH:3][c:4]2[c:5]3[cH:6][c:7]([Cl:29])[cH:8][cH:9][c:10]3[c:11]3[c:12]([n:13][c:14](-[c:16]4[c:17]([C:18]#[N:19])[cH:20][cH:21][cH:22][c:23]4[C:24]#[N:25])[nH:15]3)[c:26]2[cH:27][cH:28]1