HRID1237391

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID8028

Tetrahydrofuran

C4H8O

HCID30165

Iodide ion

I-

HCID81531

Diisopropylethylamine

C8H19N

结构：CC(=O)NCCNc1cc(NC(=O)CCl)nc(-c2ccccc2)n1

HCID11256532

未命名化合物

HCID22353281

Hexahydro-1-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,4-diazepine

C13H17F3N2

PRODUCTS

生成物

结构：CC(=O)NCCNc1cc(NC(=O)CN2CCCN(Cc3cccc(C(F)(F)F)c3)CC2)nc(-c2ccccc2)n1

HCID22353258

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1e32d575bd5240c3b9324effceddcee2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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