HRID113460

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID406

未命名化合物

HCID813

Potassium cation

K+

2 次

HCID8857

Ethyl acetate

C4H8O2

HCID31275

1,4-Dioxane

C4H8O2

HCID285645

4-Fluorophenylboronic acid

C6H6BFO2

结构：CCn1ncc2c(-c3cncc(C)c3)c(C#N)c(OS(=O)(=O)C(F)(F)F)nc21

HCID86602400

未命名化合物

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：CCn1ncc2c(-c3cncc(C)c3)c(C#N)c(-c3ccc(F)cc3)nc21

HCID69184792

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-98d9da8322d2463798dd5b7a6dfa23d4
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

[CH2:45]1[O:46][CH2:47][CH2:48][O:49][CH2:50]1.[CH3:51][CH2:52][O:53][C:54]([CH3:55])=[O:56].[F:1][C:2]([F:3])([F:4])[S:5]([O:6][c:7]1[c:8]([C:25]#[N:26])[c:9](-[c:18]2[cH:19][n:20][cH:21][c:22]([CH3:24])[cH:23]2)[c:10]2[c:11]([n:12]1)[n:13]([CH2:16][CH3:17])[n:14][cH:15]2)(=[O:27])=[O:28].[F:29][c:30]1[cH:31][cH:32][c:33]([B:36]([OH:37])[OH:38])[cH:34][cH:35]1.[K+:43].[K+:44].[PH:39](=[O:40])([O-:41])[O-:42].[cH:57]1[cH:58][cH:59][c:60]([P:61]([Pd:62]([P:63]([c:64]2[cH:65][cH:66][cH:67][cH:68][cH:69]2)([c:70]2[cH:71][cH:72][cH:73][cH:74][cH:75]2)[c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)([P:82]([c:83]2[cH:84][cH:85][cH:86][cH:87][cH:88]2)([c:89]2[cH:90][cH:91][cH:92][cH:93][cH:94]2)[c:95]2[cH:96][cH:97][cH:98][cH:99][cH:100]2)[P:101]([c:102]2[cH:103][cH:104][cH:105][cH:106][cH:107]2)([c:108]2[cH:109][cH:110][cH:111][cH:112][cH:113]2)[c:114]2[cH:115][cH:116][cH:117][cH:118][cH:119]2)([c:120]2[cH:121][cH:122][cH:123][cH:124][cH:125]2)[c:126]2[cH:127][cH:128][cH:129][cH:130][cH:131]2)[cH:132][cH:133]1>>[c:7]1(-[c:33]2[cH:32][cH:31][c:30]([F:29])[cH:35][cH:34]2)[c:8]([C:25]#[N:26])[c:9](-[c:18]2[cH:19][n:20][cH:21][c:22]([CH3:24])[cH:23]2)[c:10]2[c:11]([n:12]1)[n:13]([CH2:16][CH3:17])[n:14][cH:15]2