HRID183323

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11

1,2-Dichloroethane

C2H4Cl2

HCID176

Acetic Acid

C2H4O2

HCID311

Citric Acid

C6H8O7

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID2724942

未命名化合物

结构：CCN(CC)C(=O)COc1cc(C)c(-c2cccc(C=O)c2)c(C)c1

HCID23157212

未命名化合物

HCID23157234

Ethyl 3-(4-amino-2-fluorophenyl)propanoate

C11H14FNO2

PRODUCTS

生成物

结构：CCOC(=O)CCc1ccc(NCc2cccc(-c3c(C)cc(OCC(=O)N(CC)CC)cc3C)c2)cc1F

HCID23157525

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-be671fcb64cc4c5dbc5b9eead0c2608d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:45]([O:46][BH-:47]([O:48][C:49](=[O:50])[CH3:51])[O:52][C:53](=[O:54])[CH3:55])(=[O:56])[CH3:57].[CH2:16]([CH3:17])[N:18]([C:19]([CH2:20][O:21][c:22]1[cH:23][c:24]([CH3:37])[c:25](-[c:29]2[cH:30][c:31]([CH:35]=[O:36])[cH:32][cH:33][cH:34]2)[c:26]([CH3:28])[cH:27]1)=[O:38])[CH2:39][CH3:40].[CH3:41][C:42](=[O:43])[OH:44].[Cl:72][CH2:73][CH2:74][Cl:75].[NH2:1][c:2]1[cH:3][c:4]([F:15])[c:5]([CH2:8][CH2:9][C:10](=[O:11])[O:12][CH2:13][CH3:14])[cH:6][cH:7]1.[Na+:58].[OH2:76].[OH:59][C:60]([CH2:61][C:62]([C:63](=[O:64])[OH:65])([CH2:66][C:67](=[O:68])[OH:69])[OH:70])=[O:71]>>[NH:1]([c:2]1[cH:3][c:4]([F:15])[c:5]([CH2:8][CH2:9][C:10](=[O:11])[O:12][CH2:13][CH3:14])[cH:6][cH:7]1)[CH2:35][c:31]1[cH:30][c:29](-[c:25]2[c:24]([CH3:37])[cH:23][c:22]([O:21][CH2:20][C:19]([N:18]([CH2:16][CH3:17])[CH2:39][CH3:40])=[O:38])[cH:27][c:26]2[CH3:28])[cH:34][cH:33][cH:32]1