HRID2160815

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID95417

1,5-Diphenyl-1,4-pentadien-3-one

C17H14O

3 次

HCID104967

Cesium(1+)

Cs+

2 次

结构：Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(B2OC(C)(C)C(C)(C)O2)c1

HCID58456089

未命名化合物

HCID67256979

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(C#N)CCC4(CC3)OCCO4)s2)c1

HCID67261700

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-658b5bd14c8545b582665c735230d8ec
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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