HRID2338952

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID66827

Boronic acid, phenyl-

C6H7BO2

反应SMILES：CC(C)(C#N)c1cc(Br)cc(-c2ccnc3[nH]ncc23)c1

HCID42635199

未命名化合物

反应SMILES：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

产物

反应SMILES：CC(C)(C#N)c1cc(-c2ccccc2)cc(-c2ccnc3[nH]ncc23)c1

HCID57969703

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-1b28c3773b5e4c99a0bf94f0f68a6d26
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]([C:17]([C:18]#[N:19])([CH3:20])[CH3:21])[cH:5][c:6](-[c:8]2[c:9]3[c:10]([n:11][cH:12][cH:13]2)[nH:14][n:15][cH:16]3)[cH:7]1.[CH3:31][O:32][CH2:33][CH2:34][O:35][CH3:36].[CH3:43][CH2:44][O:45][C:46](=[O:47])[CH3:48].[Na+:37].[Na+:38].[O-:39][C:40](=[O:41])[O-:42].[OH2:49].[c:22]1([B:28]([OH:29])[OH:30])[cH:23][cH:24][cH:25][cH:26][cH:27]1.[cH:50]1[cH:51][cH:52][c:53]([P:54]([Pd:55]([P:56]([c:57]2[cH:58][cH:59][cH:60][cH:61][cH:62]2)([c:63]2[cH:64][cH:65][cH:66][cH:67][cH:68]2)[c:69]2[cH:70][cH:71][cH:72][cH:73][cH:74]2)([P:75]([c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)([c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)[c:88]2[cH:89][cH:90][cH:91][cH:92][cH:93]2)[P:94]([c:95]2[cH:96][cH:97][cH:98][cH:99][cH:100]2)([c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[c:107]2[cH:108][cH:109][cH:110][cH:111][cH:112]2)([c:113]2[cH:114][cH:115][cH:116][cH:117][cH:118]2)[c:119]2[cH:120][cH:121][cH:122][cH:123][cH:124]2)[cH:125][cH:126]1>>[c:2]1(-[c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[cH:3][c:4]([C:17]([C:18]#[N:19])([CH3:20])[CH3:21])[cH:5][c:6](-[c:8]2[c:9]3[c:10]([n:11][cH:12][cH:13]2)[nH:14][n:15][cH:16]3)[cH:7]1