HRID1210547

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID5413

Tetraethylammonium

C8H20N+

HCID5975

Cyanide

CN-

HCID23938

Palladium

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID95417

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

C17H14O

3 次

结构：COc1cc(-c2csc3c(I)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C

HCID18451298

未命名化合物

HCID178418546

未命名化合物

PRODUCTS

生成物

结构：COc1cc(-c2csc3c(C#N)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C

HCID18450893

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-73d9204a483347109da259f457d21896
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[C-:36]#[N:37].[CH2:38]([N+:39]([CH2:40][CH3:41])([CH2:42][CH3:43])[CH2:44][CH3:45])[CH3:46].[CH2:47]1[O:48][CH2:49][CH2:50][O:51][CH2:52]1.[CH:55](=[CH:56][C:57]([CH:58]=[CH:59][c:60]1[cH:61][cH:62][cH:63][cH:64][cH:65]1)=[O:66])[c:67]1[cH:68][cH:69][cH:70][cH:71][cH:72]1.[CH:73](=[CH:74][C:75]([CH:76]=[CH:77][c:78]1[cH:79][cH:80][cH:81][cH:82][cH:83]1)=[O:84])[c:85]1[cH:86][cH:87][cH:88][cH:89][cH:90]1.[CH:91](=[CH:92][C:93]([CH:94]=[CH:95][c:96]1[cH:97][cH:98][cH:99][cH:100][cH:101]1)=[O:102])[c:103]1[cH:104][cH:105][cH:106][cH:107][cH:108]1.[Cu:33][C:34]#[N:35].[NH2:1][c:2]1[n:3][cH:4][c:5]([I:32])[c:6]2[c:7]1[c:8](-[c:11]1[cH:12][c:13]([O:30][CH3:31])[c:14]([NH:17][C:18](=[O:19])[c:20]3[n:21]([CH3:29])[c:22]4[cH:23][cH:24][cH:25][cH:26][c:27]4[cH:28]3)[cH:15][cH:16]1)[cH:9][s:10]2.[Pd:53].[Pd:54]>>[NH2:1][c:2]1[n:3][cH:4][c:5]([C:34]#[N:35])[c:6]2[c:7]1[c:8](-[c:11]1[cH:12][c:13]([O:30][CH3:31])[c:14]([NH:17][C:18](=[O:19])[c:20]3[n:21]([CH3:29])[c:22]4[cH:23][cH:24][cH:25][cH:26][c:27]4[cH:28]3)[cH:15][cH:16]1)[cH:9][s:10]2