HRID195988

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

HCID8857

Ethyl acetate

C4H8O2

HCID23938

Palladium

2 次

HCID28179

Fluoride

F-

HCID83681

Tris(1,1-dimethylethyl)phosphine

C12H27P

HCID95417

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

C17H14O

3 次

HCID821848

4-Bromo-3-fluoroaniline

C6H5BrFN

HCID11708078

5-CYANO-1-METHYL-1H-PYRROL-2-YLBORONIC ACID

C6H7BN2O2

PRODUCTS

生成物

HCID16050432

5-(4-Amino-2-fluorophenyl)-1-methyl-1H-pyrrole-2-carbonitrile

C12H10FN3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-26e2dce6b97d41c39ede7b1b2b2081c4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[Br:1][c:2]1[c:3]([F:9])[cH:4][c:5]([NH2:6])[cH:7][cH:8]1.[C:23]([P:24]([C:25]([CH3:26])([CH3:27])[CH3:28])[C:29]([CH3:30])([CH3:31])[CH3:32])([CH3:33])([CH3:34])[CH3:35].[CH3:10][n:11]1[c:12]([B:18]([OH:19])[OH:20])[cH:13][cH:14][c:15]1[C:16]#[N:17].[CH3:36][CH2:37][O:38][C:39]([CH3:40])=[O:41].[F-:21].[K+:22].[O:44]=[C:45]([CH:46]=[CH:47][c:48]1[cH:49][cH:50][cH:51][cH:52][cH:53]1)[CH:54]=[CH:55][c:56]1[cH:57][cH:58][cH:59][cH:60][cH:61]1.[O:62]=[C:63]([CH:64]=[CH:65][c:66]1[cH:67][cH:68][cH:69][cH:70][cH:71]1)[CH:72]=[CH:73][c:74]1[cH:75][cH:76][cH:77][cH:78][cH:79]1.[O:80]=[C:81]([CH:82]=[CH:83][c:84]1[cH:85][cH:86][cH:87][cH:88][cH:89]1)[CH:90]=[CH:91][c:92]1[cH:93][cH:94][cH:95][cH:96][cH:97]1.[Pd:42].[Pd:43]>>[c:2]1(-[c:12]2[n:11]([CH3:10])[c:15]([C:16]#[N:17])[cH:14][cH:13]2)[c:3]([F:9])[cH:4][c:5]([NH2:6])[cH:7][cH:8]1