HRID2145091

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID141190

Benzenebutanoic acid, gamma-oxo-, methyl ester

C11H12O3

HCID10924946

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CCC(=NOCc1cccc(OCc2nc(-c3ccccc3)oc2C)c1)c1ccccc1

HCID54243921

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7d752c5fcfa14329bca9f051a7a9e82f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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