HRID284336

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID7504

Benzylamine

C7H9N

HCID23938

Palladium

2 次

HCID95417

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

C17H14O

3 次

HCID4574913

未命名化合物

HCID57667861

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1ccc(NCc2ccccc2)cc1Nc1ccc(F)cc1

HCID57667993

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0298bd28bbc14e6490b3239e352f9bd7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH3:1][c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1.[CH3:35][C:36]([CH3:37])([O-:38])[CH3:39].[CH3:97][C:98](=[O:99])[OH:100].[F:8][c:9]1[cH:10][cH:11][c:12]([NH:13][c:14]2[c:15]([C:16](=[O:17])[O:18][CH3:19])[cH:20][cH:21][c:22]([I:24])[cH:23]2)[cH:25][cH:26]1.[NH2:27][CH2:28][c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1.[Na+:40].[O:43]=[C:44]([CH:45]=[CH:46][c:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1)[CH:53]=[CH:54][c:55]1[cH:56][cH:57][cH:58][cH:59][cH:60]1.[O:61]=[C:62]([CH:63]=[CH:64][c:65]1[cH:66][cH:67][cH:68][cH:69][cH:70]1)[CH:71]=[CH:72][c:73]1[cH:74][cH:75][cH:76][cH:77][cH:78]1.[O:79]=[C:80]([CH:81]=[CH:82][c:83]1[cH:84][cH:85][cH:86][cH:87][cH:88]1)[CH:89]=[CH:90][c:91]1[cH:92][cH:93][cH:94][cH:95][cH:96]1.[Pd:41].[Pd:42]>>[F:8][c:9]1[cH:10][cH:11][c:12]([NH:13][c:14]2[c:15]([C:16](=[O:17])[O:18][CH3:19])[cH:20][cH:21][c:22]([NH:27][CH2:28][c:29]3[cH:30][cH:31][cH:32][cH:33][cH:34]3)[cH:23]2)[cH:25][cH:26]1