HRID1564334

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID19660

Carbonate

CO3-2

HCID66827

Boronic acid, phenyl-

C6H7BO2

结构：CC(C)(C)OC(=O)N1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccc(F)cc2Br)CC1

HCID58993540

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：CC(C)(C)OC(=O)N1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccc(F)cc2-c2ccccc2)CC1

HCID58993654

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3aeed674c50f4fe290910a629134f553
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[Br:1][c:2]1[c:3]([C:9]2([CH2:22][O:23][CH2:24][c:25]3[cH:26][c:27](-[c:35]4[cH:36][cH:37][c:38]([C:41]#[N:42])[cH:39][cH:40]4)[cH:28][c:29]([C:31]([F:32])([F:33])[F:34])[cH:30]3)[CH2:10][CH2:11][N:12]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:13][CH2:14]2)[cH:4][cH:5][c:6]([F:8])[cH:7]1.[C:52](=[O:53])([O-:54])[O-:55].[K+:56].[K+:57].[c:43]1([B:49]([OH:50])[OH:51])[cH:44][cH:45][cH:46][cH:47][cH:48]1.[cH:58]1[cH:59][cH:60][c:61]([P:62]([Pd:63]([P:64]([c:65]2[cH:66][cH:67][cH:68][cH:69][cH:70]2)([c:71]2[cH:72][cH:73][cH:74][cH:75][cH:76]2)[c:77]2[cH:78][cH:79][cH:80][cH:81][cH:82]2)([P:83]([c:84]2[cH:85][cH:86][cH:87][cH:88][cH:89]2)([c:90]2[cH:91][cH:92][cH:93][cH:94][cH:95]2)[c:96]2[cH:97][cH:98][cH:99][cH:100][cH:101]2)[P:102]([c:103]2[cH:104][cH:105][cH:106][cH:107][cH:108]2)([c:109]2[cH:110][cH:111][cH:112][cH:113][cH:114]2)[c:115]2[cH:116][cH:117][cH:118][cH:119][cH:120]2)([c:121]2[cH:122][cH:123][cH:124][cH:125][cH:126]2)[c:127]2[cH:128][cH:129][cH:130][cH:131][cH:132]2)[cH:133][cH:134]1>>[c:2]1(-[c:43]2[cH:44][cH:45][cH:46][cH:47][cH:48]2)[c:3]([C:9]2([CH2:22][O:23][CH2:24][c:25]3[cH:26][c:27](-[c:35]4[cH:36][cH:37][c:38]([C:41]#[N:42])[cH:39][cH:40]4)[cH:28][c:29]([C:31]([F:32])([F:33])[F:34])[cH:30]3)[CH2:10][CH2:11][N:12]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:13][CH2:14]2)[cH:4][cH:5][c:6]([F:8])[cH:7]1