HRID1540798

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID8471

Triethylamine

C6H15N

HCID31374

Dimethylacetamide

C4H9NO

HCID11459026

未命名化合物

HCID12052548

2-(4-Fluorophenyl)-2,5-diazabicyclo[2.2.2]octane

C12H15FN2

PRODUCTS

生成物

结构：O=c1[nH]c2c(Cl)cccc2c(=O)n1CCCN1CC2CCC1CN2c1ccc(F)cc1

HCID10114313

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9c54666538c74cb191cf244f64782cd9
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

[C:50]([N:51]([CH3:52])[CH3:53])(=[O:54])[CH3:55].[CH3:32][CH2:33][N:34]([CH2:35][CH3:36])[CH2:37][CH3:38].[Cl:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:7](=[O:16])[n:8]3[c:13]([n:14][c:15]12)[O:12][CH2:11][CH2:10][CH2:9]3.[F:17][c:18]1[cH:19][cH:20][c:21]([N:24]2[CH:25]3[CH2:26][NH:27][CH:28]([CH2:29]2)[CH2:30][CH2:31]3)[cH:22][cH:23]1.[OH2:56].[c:39]1([CH3:40])[cH:41][cH:42][c:43]([S:44]([OH:45])(=[O:46])=[O:47])[cH:48][cH:49]1>>[Cl:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:7](=[O:16])[n:8]([CH2:9][CH2:10][CH2:11][N:27]3[CH2:26][CH:25]4[N:24]([c:21]5[cH:20][cH:19][c:18]([F:17])[cH:23][cH:22]5)[CH2:29][CH:28]3[CH2:30][CH2:31]4)[c:13](=[O:12])[nH:14][c:15]12