HRID158590

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID8070

N,N'-Dimethylethane-1,2-diamine

C4H12N2

HCID8857

Ethyl acetate

C4H8O2

HCID24350

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

CuI

HCID30165

Iodide ion

I-

HCID31275

1,4-Dioxane

C4H8O2

结构：CCOC(=O)N1c2ccc(C(F)(F)F)cc2C(Nc2ncc(Br)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1CC

HCID178473187

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)N1c2ccc(C(F)(F)F)cc2C(Nc2ncc(I)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1CC

HCID178473198

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-05517dd04e4c44bea59099d697152e7b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[N:6]1[CH:7]([CH2:43][CH3:44])[CH2:8][CH:9]([NH:20][c:21]2[n:22][cH:23][c:24]([Br:42])[c:25]([CH2:27][c:28]3[cH:29][c:30]([C:38]([F:39])([F:40])[F:41])[cH:31][c:32]([C:34]([F:35])([F:36])[F:37])[cH:33]3)[n:26]2)[c:10]2[cH:11][c:12]([C:16]([F:17])([F:18])[F:19])[cH:13][cH:14][c:15]21.[CH2:54]1[O:55][CH2:56][CH2:57][O:58][CH2:59]1.[CH3:47][NH:48][CH2:49][CH2:50][NH:51][CH3:52].[CH3:62][CH2:63][O:64][C:65](=[O:66])[CH3:67].[Cu:60][I:61].[I-:46].[Na+:45].[OH2:53]>>[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[N:6]1[CH:7]([CH2:43][CH3:44])[CH2:8][CH:9]([NH:20][c:21]2[n:22][cH:23][c:24]([I:46])[c:25]([CH2:27][c:28]3[cH:29][c:30]([C:38]([F:39])([F:40])[F:41])[cH:31][c:32]([C:34]([F:35])([F:36])[F:37])[cH:33]3)[n:26]2)[c:10]2[cH:11][c:12]([C:16]([F:17])([F:18])[F:19])[cH:13][cH:14][c:15]21