HRID141987

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID3776

Isopropanol

C3H8O

HCID7290

3-Chloro-1,2-propanediol

C3H7ClO2

HCID8857

Ethyl acetate

C4H8O2

结构：CCc1cc(-c2ncc(-c3cc(C)nc(NC(C)C)n3)o2)cc(C)c1O

HCID136346371

未命名化合物

PRODUCTS

生成物

结构：CCc1cc(-c2ncc(-c3cc(C)nc(NC(C)C)n3)o2)cc(C)c1OCC(O)CO

HCID68505002

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-370bf4807d8b410f82b209ee9b992013
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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