HRID106398

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7972

4-Methylmorpholine

C5H11NO

HCID21885

2-Dimethylaminopyridine

C7H10N2

HCID62365

Isobutyl chloroformate

C5H9ClO2

HCID81531

Diisopropylethylamine

C8H19N

HCID22006121

未命名化合物

HCID69951056

未命名化合物

PRODUCTS

生成物

结构：C#CC(CC(=O)OCC)NC(=O)CCC(=O)Nc1ccc(C=NN)cc1

HCID139855080

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9f6ab0ecea844eca9a1f33a08a7721ca
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH3:19][N:20]1[CH2:21][CH2:22][O:23][CH2:24][CH2:25]1.[CH3:53][N:54]([c:55]1[cH:56][cH:57][cH:58][cH:59][n:60]1)[CH3:61].[CH:44]([N:45]([CH:46]([CH3:47])[CH3:48])[CH2:49][CH3:50])([CH3:51])[CH3:52].[Cl:26][C:27]([O:28][CH2:29][CH:30]([CH3:31])[CH3:32])=[O:33].[ClH:1].[NH2:2][N:3]=[CH:4][c:5]1[cH:6][cH:7][c:8]([NH:11][C:12]([CH2:13][CH2:14][C:15](=[O:16])[OH:17])=[O:18])[cH:9][cH:10]1.[NH2:34][CH:35]([CH2:36][C:37](=[O:38])[O:39][CH2:40][CH3:41])[C:42]#[CH:43].[O:62]=[CH:63][N:64]([CH3:65])[CH3:66]>>[NH2:2][N:3]=[CH:4][c:5]1[cH:6][cH:7][c:8]([NH:11][C:12]([CH2:13][CH2:14][C:15](=[O:17])[NH:34][CH:35]([CH2:36][C:37](=[O:38])[O:39][CH2:40][CH3:41])[C:42]#[CH:43])=[O:18])[cH:9][cH:10]1