HRID1556918

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID31275

1,4-Dioxane

C4H8O2

HCID948516

4-[(diethylamino)methyl]benzoic acid

C12H17NO2

结构：CCc1[nH]n(C2CCCC2)c2nc(Cc3ccc(O)cc3)nc(=O)c1-2

HCID178437877

未命名化合物

PRODUCTS

生成物

结构：CCc1[nH]n(C2CCCC2)c2nc(Cc3ccc(OC(=O)c4ccc(CN(CC)CC)cc4)cc3)nc(=O)c1-2

HCID178437882

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-003ad09f2817440ea2647d94e1d66564
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH2:2]([CH3:3])[N:4]([CH2:5][CH3:6])[CH2:7][c:8]1[cH:9][cH:10][c:11]([C:12](=[O:13])[OH:14])[cH:15][cH:16]1.[CH3:49][CH2:50][O:51][C:52](=[O:53])[CH3:54].[CH:23]1([n:28]2[nH:29][c:30]([CH2:46][CH3:47])[c:31]3[c:36](=[O:37])[n:35][c:34]([CH2:38][c:39]4[cH:40][cH:41][c:42]([OH:45])[cH:43][cH:44]4)[n:33][c:32]2-3)[CH2:24][CH2:25][CH2:26][CH2:27]1.[ClH:1].[O:17]1[CH2:18][CH2:19][O:20][CH2:21][CH2:22]1.[OH2:48]>>[CH2:2]([CH3:3])[N:4]([CH2:5][CH3:6])[CH2:7][c:8]1[cH:9][cH:10][c:11]([C:12]([O:13][c:42]2[cH:41][cH:40][c:39]([CH2:38][c:34]3[n:33][c:32]4[n:28]([CH:23]5[CH2:24][CH2:25][CH2:26][CH2:27]5)[nH:29][c:30]([CH2:46][CH3:47])[c:31]-4[c:36](=[O:37])[n:35]3)[cH:44][cH:43]2)=[O:14])[cH:15][cH:16]1