HRID1151354

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID166653

Hydride

H-

HCID10654813

3-Oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile

C9H6N2O2

结构：COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1CCCOS(C)(=O)=O

HCID86652539

未命名化合物

PRODUCTS

生成物

结构：COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1CCCN1C(=O)COc2ccc(C#N)cc21

HCID66773991

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d9adf6bfb8954a1ca602237af0b030f3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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