HRID1135439

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8021

Diethylamine

C4H11N

HCID11776

Triphenylphosphine

C18H15P

2 次

HCID24290

未命名化合物

HCID24350

Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)

CuI

HCID92915

(+-)-4-Pentyn-2-ol

C5H8O

结构：Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)cc(I)c21

HCID12095879

未命名化合物

PRODUCTS

生成物

结构：CC(O)CC#Cc1cc(CN2CCOCC2)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12

HCID5278423

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-abc569a111924cee8497bbe6f2b838dc
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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