HRID1555427

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID10821

Phenylacetylene

C8H6

HCID11776

Triphenylphosphine

C18H15P

2 次

HCID19660

Carbonate

CO3-2

HCID24290

未命名化合物

结构：CCOC(=O)Cc1cc(C(=O)c2ccc(I)c([N+](=O)[O-])c2)sc1Br

HCID67495826

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)Cc1cc(C(=O)c2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)sc1Br

HCID67495694

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e8c2fd12bef04690ac60b0098a2ac8ae
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[Br:1][c:2]1[s:3][c:4]([C:13]([c:14]2[cH:15][c:16]([N+:21](=[O:22])[O-:23])[c:17]([I:20])[cH:18][cH:19]2)=[O:24])[cH:5][c:6]1[CH2:7][C:8](=[O:9])[O:10][CH2:11][CH3:12].[CH3:39][CH2:40][N:41]([CH2:42][CH3:43])[CH2:44][CH3:45].[K+:33].[K+:34].[O-:35][C:36]([O-:37])=[O:38].[O:46]=[CH:47][N:48]([CH3:49])[CH3:50].[OH2:92].[Pd:51]([Cl:52])[Cl:53].[c:25]1([C:31]#[CH:32])[cH:26][cH:27][cH:28][cH:29][cH:30]1.[c:54]1([P:55]([c:56]2[cH:57][cH:58][cH:59][cH:60][cH:61]2)[c:62]2[cH:63][cH:64][cH:65][cH:66][cH:67]2)[cH:68][cH:69][cH:70][cH:71][cH:72]1.[c:73]1([P:74]([c:75]2[cH:76][cH:77][cH:78][cH:79][cH:80]2)[c:81]2[cH:82][cH:83][cH:84][cH:85][cH:86]2)[cH:87][cH:88][cH:89][cH:90][cH:91]1>>[Br:1][c:2]1[s:3][c:4]([C:13]([c:14]2[cH:15][c:16]([N+:21](=[O:22])[O-:23])[c:17]([C:32]#[C:31][c:25]3[cH:26][cH:27][cH:28][cH:29][cH:30]3)[cH:18][cH:19]2)=[O:24])[cH:5][c:6]1[CH2:7][C:8](=[O:9])[O:10][CH2:11][CH3:12]