HRID189455

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID222

Ammonia gas

H3N

HCID313

Hydrochloric Acid

ClH

HCID8857

Ethyl acetate

C4H8O2

HCID61186

Valeryl chloride

C5H9ClO

HCID81531

Diisopropylethylamine

C8H19N

结构：N#Cc1ccccc1-c1ccc(CNC2(C(=O)OCc3ccccc3)CCCC2)cc1

HCID20083512

未命名化合物

PRODUCTS

生成物

结构：CCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)C1(C(=O)OCc2ccccc2)CCCC1

HCID20083535

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6c8d60b4547c42509be30b6f14cf046e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:42]([CH2:43][CH2:44][CH2:45][CH3:46])(=[O:47])[Cl:48].[CH2:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[O:9][C:10](=[O:11])[C:12]1([NH:17][CH2:18][c:19]2[cH:20][cH:21][c:22](-[c:25]3[c:26]([C:31]#[N:32])[cH:27][cH:28][cH:29][cH:30]3)[cH:23][cH:24]2)[CH2:13][CH2:14][CH2:15][CH2:16]1.[CH3:50][CH2:51][O:52][C:53](=[O:54])[CH3:55].[CH:33]([N:34]([CH:35]([CH3:36])[CH3:37])[CH2:38][CH3:39])([CH3:40])[CH3:41].[ClH:1].[NH3:49]>>[CH2:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[O:9][C:10](=[O:11])[C:12]1([N:17]([CH2:18][c:19]2[cH:20][cH:21][c:22](-[c:25]3[c:26]([C:31]#[N:32])[cH:27][cH:28][cH:29][cH:30]3)[cH:23][cH:24]2)[C:42]([CH2:43][CH2:44][CH2:45][CH3:46])=[O:47])[CH2:13][CH2:14][CH2:15][CH2:16]1