HRID299643

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID5975

Cyanide

CN-

2 次

HCID8857

Ethyl acetate

C4H8O2

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：CCOC(=O)c1nc(Br)c2cc(OCc3ccccc3)ccc2c1O

HCID86617088

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)c1nc(C#N)c2cc(OCc3ccccc3)ccc2c1O

HCID67110229

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8aeb1f13bc334e47b9866e6140eb6186
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

[C-:100]#[N:101].[C-:97]#[N:98].[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[c:6]1[n:7][c:8]([Br:25])[c:9]2[cH:10][c:11]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:12][cH:13][c:14]2[c:15]1[OH:16].[CH3:26][N:27]([CH3:28])[C:29](=[O:30])[CH3:31].[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH3:37].[Cl-:38].[NH4+:39].[O:42]=[C:43]([CH:44]=[CH:45][c:46]1[cH:47][cH:48][cH:49][cH:50][cH:51]1)[CH:52]=[CH:53][c:54]1[cH:55][cH:56][cH:57][cH:58][cH:59]1.[O:60]=[C:61]([CH:62]=[CH:63][c:64]1[cH:65][cH:66][cH:67][cH:68][cH:69]1)[CH:70]=[CH:71][c:72]1[cH:73][cH:74][cH:75][cH:76][cH:77]1.[O:78]=[C:79]([CH:80]=[CH:81][c:82]1[cH:83][cH:84][cH:85][cH:86][cH:87]1)[CH:88]=[CH:89][c:90]1[cH:91][cH:92][cH:93][cH:94][cH:95]1.[Pd:40].[Pd:41].[Zn+2:99].[Zn:96]>>[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[c:6]1[n:7][c:8]([C:26]#[N:27])[c:9]2[cH:10][c:11]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:12][cH:13][c:14]2[c:15]1[OH:16]