HRID679219

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID3283

Diethyl Ether

C4H10O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7690

Benzeneacetic acid, 4-methoxy-

C9H10O3

HCID8471

Triethylamine

C6H15N

HCID9886

Hexafluorophosphate ion

F6P-

HCID130500

未命名化合物

结构：c1cnc(-c2ccc3c(c2)CCC3N2CC3(CCNCC3)C2)nc1

HCID67411981

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(CC(=O)N2CCC3(CC2)CN(C2CCc4cc(-c5ncccn5)ccc42)C3)cc1

HCID53390181

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3e001188db534d1b8dcd1e1e07c57fc9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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