HRID301529

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID143452

tert-Butyl piperazine-1-carboxylate

C9H18N2O2

HCID2782904

4-Bromo-2-fluorobenzotrifluoride

C7H3BrF4

HCID4574913

未命名化合物

结构：CCCc1cccc(CCC)c1-n1cc[n+](-c2c(CCC)cccc2CCC)c1

HCID22314748

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)c(F)c2)CC1

HCID59793628

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-39038d4af3cd4dd1a6d960f2bf2204b6
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:14][c:15]1[cH:16][c:17]([F:25])[c:18]([C:21]([F:22])([F:23])[F:24])[cH:19][cH:20]1.[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]1.[CH2:27]([c:28]1[cH:29][cH:30][cH:31][c:32]([CH2:33][CH2:34][CH3:35])[c:36]1-[n+:37]1[cH:38][cH:39][n:40](-[c:41]2[c:42]([CH2:43][CH2:44][CH3:45])[cH:46][cH:47][cH:48][c:49]2[CH2:50][CH2:51][CH3:52])[cH:53]1)[CH2:54][CH3:55].[CH3:56][C:57]([CH3:58])([O-:59])[CH3:60].[CH3:62][c:63]1[cH:64][cH:65][cH:66][cH:67][cH:68]1.[Cl-:26].[Na+:61]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:15]2[cH:16][c:17]([F:25])[c:18]([C:21]([F:22])([F:23])[F:24])[cH:19][cH:20]2)[CH2:12][CH2:13]1