HRID2329107

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID5975

Cyanide

CN-

2 次

HCID8857

Ethyl acetate

C4H8O2

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID23938

Palladium

2 次

HCID27284

Fe +2 ion

Fe+2

HCID32051

Zinc (II) cation

Zn+2

HCID95417

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

C17H14O

3 次

结构：CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccc(Br)cc32)cc1

HCID59618636

未命名化合物

HCID178420532

未命名化合物

2 次

PRODUCTS

生成物

结构：CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccc(C#N)cc32)cc1

HCID66901567

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-77f352073c6540b7b4123b3bb78b533b
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

[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:33]1)[N:7]([S:20](=[O:21])(=[O:22])[c:23]1[cH:24][cH:25][c:26]([C:29]([CH3:30])([CH3:31])[CH3:32])[cH:27][cH:28]1)[CH2:8][c:9]1[c:10]([n:12][c:13]([C:16]([F:17])([F:18])[F:19])[cH:14][cH:15]1)[NH:11]2.[C-:47]#[N:48].[C-:50]#[N:51].[CH3:34][N:35]1[CH2:36][CH2:37][CH2:38][C:39]1=[O:40].[CH3:41][CH2:42][O:43][C:44]([CH3:45])=[O:46].[Fe+2:144].[O:54]=[C:55]([CH:56]=[CH:57][c:58]1[cH:59][cH:60][cH:61][cH:62][cH:63]1)[CH:64]=[CH:65][c:66]1[cH:67][cH:68][cH:69][cH:70][cH:71]1.[O:72]=[C:73]([CH:74]=[CH:75][c:76]1[cH:77][cH:78][cH:79][cH:80][cH:81]1)[CH:82]=[CH:83][c:84]1[cH:85][cH:86][cH:87][cH:88][cH:89]1.[O:90]=[C:91]([CH:92]=[CH:93][c:94]1[cH:95][cH:96][cH:97][cH:98][cH:99]1)[CH:100]=[CH:101][c:102]1[cH:103][cH:104][cH:105][cH:106][cH:107]1.[Pd:52].[Pd:53].[Zn+2:49].[cH:108]1[cH:109][cH:110][c:111]([P:112]([c:113]2[cH:114][cH:115][cH:116][cH:117][cH:118]2)[c-:119]2[cH:120][cH:121][cH:122][cH:123]2)[cH:124][cH:125]1.[cH:126]1[cH:127][cH:128][c:129]([P:130]([c:131]2[cH:132][cH:133][cH:134][cH:135][cH:136]2)[c-:137]2[cH:138][cH:139][cH:140][cH:141]2)[cH:142][cH:143]1>>[c:2]1([C:34]#[N:35])[cH:3][cH:4][c:5]2[c:6]([cH:33]1)[N:7]([S:20](=[O:21])(=[O:22])[c:23]1[cH:24][cH:25][c:26]([C:29]([CH3:30])([CH3:31])[CH3:32])[cH:27][cH:28]1)[CH2:8][c:9]1[c:10]([n:12][c:13]([C:16]([F:17])([F:18])[F:19])[cH:14][cH:15]1)[NH:11]2