HRID1141236

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

3 次

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID75806

Phosphine, tricyclohexyl-

C18H33P

HCID95417

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

C17H14O

3 次

HCID522722

2-Fluoro-6-iodobenzonitrile

C7H3FIN

结构：CC(C)(C)OC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21

HCID18451469

tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole-1-carboxylate

C19H28BNO4

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCc2cc(-c3cccc(F)c3C#N)ccc21

HCID66823792

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2bcd869d041c4ff7b1ffc8b3c85106da
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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