HRID2136905

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+

2 次

HCID962

Water

H2O

HCID6344

Dichloromethane

CH2Cl2

HCID2724942

未命名化合物

HCID20132751

Methyl azetidine-3-carboxylate

C5H9NO2

结构：CCc1c(C=O)cccc1-c1nnc(-c2ccc(CC(C)C)c(C#N)c2)s1

HCID86659000

未命名化合物

PRODUCTS

生成物

结构：CCc1c(CN2CC(C(=O)OC)C2)cccc1-c1nnc(-c2ccc(CC(C)C)c(C#N)c2)s1

HCID66981738

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e05f4314634549c18496227faa53220e
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

[C:41]([O:42][BH-:43]([O:44][C:45](=[O:46])[CH3:47])[O:48][C:49](=[O:50])[CH3:51])(=[O:52])[CH3:53].[C:62]([OH:63])(=[O:64])[CH3:65].[CH2:1]([CH3:2])[c:3]1[c:4](-[c:11]2[n:12][n:13][c:14](-[c:16]3[cH:17][cH:18][c:19]([CH2:24][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].[CH3:37][C:38](=[O:39])[O-:40].[CH3:55][CH2:56][OH:57].[Cl:58][CH2:59][Cl:60].[NH:28]1[CH2:29][CH:30]([C:32](=[O:33])[O:34][CH3:35])[CH2:31]1.[Na+:36].[Na+:54].[OH2:61]>>[CH2:1]([CH3:2])[c:3]1[c:4](-[c:11]2[n:12][n:13][c:14](-[c:16]3[cH:17][cH:18][c:19]([CH2:24][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:28]1[CH2:29][CH:30]([C:32](=[O:33])[O:34][CH3:35])[CH2:31]1