HRID310565

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID222

Ammonia gas

H3N

HCID313

Hydrochloric Acid

ClH

HCID679

Dimethyl sulfoxide

C2H6OS

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID11776

Triphenylphosphine

C18H15P

HCID24014

未命名化合物

HCID105144

Palladium(2+)

Pd+2

结构：O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1Br

HCID17864581

未命名化合物

HCID22354399

未命名化合物

PRODUCTS

生成物

结构：CN1CCN(C(C)(C)C#Cc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2[N+](=O)[O-])CC1

HCID17864574

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9bf9c187475f4e1d8a706216e0f84ee7
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

[Br:2][c:3]1[c:4]([N+:22](=[O:23])[O-:24])[cH:5][c:6]2[c:7]([NH:13][c:14]3[cH:15][c:16]([Cl:21])[c:17]([F:20])[cH:18][cH:19]3)[n:8][cH:9][n:10][c:11]2[cH:12]1.[CH3:25][C:26]([C:27]#[CH:28])([CH3:29])[N:30]1[CH2:31][CH2:32][N:33]([CH3:36])[CH2:34][CH2:35]1.[CH3:37][CH2:38][N:39]([CH2:40][CH3:41])[CH2:42][CH3:43].[CH3:64][S:65]([CH3:66])=[O:67].[CH3:80][CH2:81][O:82][C:83](=[O:84])[CH3:85].[ClH:1].[Cu:68]([Cl:69])[Cl:70].[NH3:63].[O-:72][C:73]([CH3:74])=[O:75].[O-:76][C:77]([CH3:78])=[O:79].[Pd+2:71].[c:44]1([P:45]([c:46]2[cH:47][cH:48][cH:49][cH:50][cH:51]2)[c:52]2[cH:53][cH:54][cH:55][cH:56][cH:57]2)[cH:58][cH:59][cH:60][cH:61][cH:62]1>>[c:3]1([C:28]#[C:27][C:26]([CH3:25])([CH3:29])[N:30]2[CH2:31][CH2:32][N:33]([CH3:36])[CH2:34][CH2:35]2)[c:4]([N+:22](=[O:23])[O-:24])[cH:5][c:6]2[c:7]([NH:13][c:14]3[cH:15][c:16]([Cl:21])[c:17]([F:20])[cH:18][cH:19]3)[n:8][cH:9][n:10][c:11]2[cH:12]1