HRID2134146

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID176

Acetic Acid

C2H4O2

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID20132751

Methyl azetidine-3-carboxylate

C5H9NO2

结构：CCc1c(C=O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1

HCID86659007

未命名化合物

PRODUCTS

生成物

结构：CCc1c(CN2CC(C(=O)OC)C2)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1

HCID66981796

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e72f6ea4d7064dc7aee2e07f8bd14fef
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

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