HRID698679

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID813

Potassium cation

K+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID95417

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

C17H14O

3 次

结构：CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1

HCID11618717

2-Di-tert-butylphosphino-2',4',6'-triisopropylbiphenyl

C29H45P

结构：N#Cc1cc(Br)c2ccn(-c3ccc(OCc4ccccc4)c(F)c3)c2c1

HCID67136097

未命名化合物

PRODUCTS

生成物

结构：N#Cc1cc(O)c2ccn(-c3ccc(OCc4ccccc4)c(F)c3)c2c1

HCID66876793

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b76f8758db4645e98dce9a5aac246c52
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[Br:1][c:2]1[c:3]2[cH:4][cH:5][n:6](-[c:13]3[cH:14][c:15]([F:27])[c:16]([O:19][CH2:20][c:21]4[cH:22][cH:23][cH:24][cH:25][cH:26]4)[cH:17][cH:18]3)[c:7]2[cH:8][c:9]([C:11]#[N:12])[cH:10]1.[C:30]([P:31]([C:32]([CH3:33])([CH3:34])[CH3:35])[c:36]1[cH:37][cH:38][cH:39][cH:40][c:41]1-[c:42]1[c:43]([CH:44]([CH3:45])[CH3:46])[cH:47][c:48]([CH:49]([CH3:50])[CH3:51])[cH:52][c:53]1[CH:54]([CH3:55])[CH3:56])([CH3:57])([CH3:58])[CH3:59].[CH3:68][CH2:69][O:70][C:71](=[O:72])[CH3:73].[ClH:60].[K+:29].[O:112]=[C:113]([CH:114]=[CH:115][c:116]1[cH:117][cH:118][cH:119][cH:120][cH:121]1)[CH:122]=[CH:123][c:124]1[cH:125][cH:126][cH:127][cH:128][cH:129]1.[O:61]1[CH2:62][CH2:63][O:64][CH2:65][CH2:66]1.[O:76]=[C:77]([CH:78]=[CH:79][c:80]1[cH:81][cH:82][cH:83][cH:84][cH:85]1)[CH:86]=[CH:87][c:88]1[cH:89][cH:90][cH:91][cH:92][cH:93]1.[O:94]=[C:95]([CH:96]=[CH:97][c:98]1[cH:99][cH:100][cH:101][cH:102][cH:103]1)[CH:104]=[CH:105][c:106]1[cH:107][cH:108][cH:109][cH:110][cH:111]1.[OH-:28].[OH2:67].[Pd:74].[Pd:75]>>[c:2]1([OH:28])[c:3]2[cH:4][cH:5][n:6](-[c:13]3[cH:14][c:15]([F:27])[c:16]([O:19][CH2:20][c:21]4[cH:22][cH:23][cH:24][cH:25][cH:26]4)[cH:17][cH:18]3)[c:7]2[cH:8][c:9]([C:11]#[N:12])[cH:10]1