HRID194359

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1068

Dimethyl sulfide

C2H6S

HCID8857

Ethyl acetate

C4H8O2

HCID11776

Triphenylphosphine

C18H15P

4 次

HCID23938

Palladium

HCID24593

Copper(1+) bromide

BrCu

HCID1279587

5-bromo-1-methyl-4-nitro-1H-pyrazole

C4H4BrN3O2

HCID10725815

tert-Butyl but-3-yn-1-ylcarbamate

C9H15NO2

PRODUCTS

生成物

结构：Cn1ncc([N+](=O)[O-])c1C#CCCNC(=O)OC(C)(C)C

HCID86680009

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3d9f5f52f5624c03899ee6c76e8ee58c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[Br:13][c:14]1[c:15]([N+:20](=[O:21])[O-:22])[cH:16][n:17][n:18]1[CH3:19].[CH2:1]([CH2:2][C:3]#[CH:4])[NH:5][C:6]([O:7][C:8]([CH3:9])([CH3:10])[CH3:11])=[O:12].[CH3:23][CH2:24][O:25][C:26]([CH3:27])=[O:28].[CH3:29][S:30][CH3:31].[Cu:32][Br:33].[Pd:34].[c:35]1([P:36]([c:37]2[cH:38][cH:39][cH:40][cH:41][cH:42]2)[c:43]2[cH:44][cH:45][cH:46][cH:47][cH:48]2)[cH:49][cH:50][cH:51][cH:52][cH:53]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.[c:92]1([P:93]([c:94]2[cH:95][cH:96][cH:97][cH:98][cH:99]2)[c:100]2[cH:101][cH:102][cH:103][cH:104][cH:105]2)[cH:106][cH:107][cH:108][cH:109][cH:110]1>>[CH2:1]([CH2:2][C:3]#[C:4][c:14]1[c:15]([N+:20](=[O:21])[O-:22])[cH:16][n:17][n:18]1[CH3:19])[NH:5][C:6]([O:7][C:8]([CH3:9])([CH3:10])[CH3:11])=[O:12]