HRID1549309

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID962

Water

H2O

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID70683

Ethyl 2-methylalaninate

C6H13NO2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

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：CCOC(=O)C(C)(C)NC(=O)c1cccc(C2=NC(C)(C)Cc3c(CC#N)c(OC)c4c(c32)CC(C)(C)O4)c1

HCID22343649

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-48a784409a3c48c08a574a844a4fc6d2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[C:20](#[N:21])[CH2:22][c:23]1[c:24]2[c:29]([c:30]3[c:31]([c:32]1[O:33][CH3:34])[O:35][C:36]([CH3:38])([CH3:39])[CH2:37]3)[C:28]([c:40]1[cH:41][c:42]([C:43](=[O:44])[OH:45])[cH:46][cH:47][cH:48]1)=[N:27][C:26]([CH3:49])([CH3:50])[CH2:25]2.[CH3:12][CH2:13][N:14]([CH2:15][CH3:16])[CH2:17][CH3:18].[CH3:61][N:62]([CH3:63])[CH:64]=[O:65].[ClH:19].[ClH:51].[NH2:52][C:53]([C:54](=[O:55])[O:56][CH2:57][CH3:58])([CH3:59])[CH3:60].[OH2:1].[OH2:66].[OH:2][n:3]1[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[n:10][n:11]1>>[C:20](#[N:21])[CH2:22][c:23]1[c:24]2[c:29]([c:30]3[c:31]([c:32]1[O:33][CH3:34])[O:35][C:36]([CH3:38])([CH3:39])[CH2:37]3)[C:28]([c:40]1[cH:41][c:42]([C:43](=[O:45])[NH:52][C:53]([C:54](=[O:55])[O:56][CH2:57][CH3:58])([CH3:59])[CH3:60])[cH:46][cH:47][cH:48]1)=[N:27][C:26]([CH3:49])([CH3:50])[CH2:25]2