HRID2317240

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID5975

Cyanide

CN-

2 次

HCID23938

Palladium

2 次

HCID23994

Zinc

HCID31374

Dimethylacetamide

C4H9NO

HCID32051

Zinc (II) cation

Zn+2

HCID95417

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

C17H14O

3 次

结构：Nc1cccc(C(=O)c2c[nH]c3ncc(Br)cc23)c1F

HCID58368906

未命名化合物

PRODUCTS

生成物

结构：N#Cc1cnc2[nH]cc(C(=O)c3cccc(N)c3F)c2c1

HCID66647033

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d44ff6f4d8b44db9b7892ea99948d055
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[C-:28]#[N:29].[C-:31]#[N:32].[CH3:21][N:22]([CH3:23])[C:24](=[O:25])[CH3:26].[NH2:1][c:2]1[c:3]([F:20])[c:4]([C:8](=[O:9])[c:10]2[cH:11][nH:12][c:13]3[n:14][cH:15][c:16]([Br:19])[cH:17][c:18]23)[cH:5][cH:6][cH:7]1.[O:35]=[C:36]([CH:37]=[CH:38][c:39]1[cH:40][cH:41][cH:42][cH:43][cH:44]1)[CH:45]=[CH:46][c:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1.[O:53]=[C:54]([CH:55]=[CH:56][c:57]1[cH:58][cH:59][cH:60][cH:61][cH:62]1)[CH:63]=[CH:64][c:65]1[cH:66][cH:67][cH:68][cH:69][cH:70]1.[O:71]=[C:72]([CH:73]=[CH:74][c:75]1[cH:76][cH:77][cH:78][cH:79][cH:80]1)[CH:81]=[CH:82][c:83]1[cH:84][cH:85][cH:86][cH:87][cH:88]1.[OH2:89].[Pd:33].[Pd:34].[Zn+2:30].[Zn:27]>>[NH2:1][c:2]1[c:3]([F:20])[c:4]([C:8](=[O:9])[c:10]2[cH:11][nH:12][c:13]3[n:14][cH:15][c:16]([C:21]#[N:22])[cH:17][c:18]23)[cH:5][cH:6][cH:7]1