HRID174446

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID102463

2H-Azepin-2-one, 3-aminohexahydro-

C6H12N2O

结构：COc1c(CC#N)c2c(c3c1OC(C)(C)C3)C(c1cccc(C(=O)O)c1)=NC(C)(C)C2

HCID22343763

未命名化合物

PRODUCTS

生成物

结构：COc1c(CC#N)c2c(c3c1OC(C)(C)C3)C(c1cccc(C(=O)NC3CCCCNC3=O)c1)=NC(C)(C)C2

HCID22343715

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d7f2844ff51245f2bc62c0ad30af9d1f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[C:9](#[N:10])[CH2:11][c:12]1[c:13]2[c:18]([c:19]3[c:20]([c:21]1[O:22][CH3:23])[O:24][C:25]([CH3:27])([CH3:28])[CH2:26]3)[C:17]([c:29]1[cH:30][c:31]([C:32](=[O:33])[OH:34])[cH:35][cH:36][cH:37]1)=[N:16][C:15]([CH3:38])([CH3:39])[CH2:14]2.[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH3:7].[CH3:50][N:51]([CH3:52])[CH:53]=[O:54].[ClH:8].[NH2:40][CH:41]1[C:42](=[O:48])[NH:43][CH2:44][CH2:45][CH2:46][CH2:47]1.[OH2:49]>>[C:9](#[N:10])[CH2:11][c:12]1[c:13]2[c:18]([c:19]3[c:20]([c:21]1[O:22][CH3:23])[O:24][C:25]([CH3:27])([CH3:28])[CH2:26]3)[C:17]([c:29]1[cH:30][c:31]([C:32](=[O:33])[NH:40][CH:41]3[C:42](=[O:48])[NH:43][CH2:44][CH2:45][CH2:46][CH2:47]3)[cH:35][cH:36][cH:37]1)=[N:16][C:15]([CH3:38])([CH3:39])[CH2:14]2