HRID1202509

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID3283

Diethyl Ether

C4H10O

HCID31275

1,4-Dioxane

C4H8O2

结构：Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)CC1

HCID59830877

未命名化合物

PRODUCTS

生成物

结构：Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1

HCID16225380

Zabadinostat

C24H29N5O

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-428e5e4a588d41fc989c01add894ed06
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH3:1][n:2]1[n:3][c:4]([CH3:37])[c:5]([CH2:7][N:8]2[CH2:9][CH2:10][CH:11]([c:14]3[cH:15][cH:16][c:17]([C:18](=[O:19])[NH:20][c:21]4[c:22]([NH:27][C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34])[cH:23][cH:24][cH:25][cH:26]4)[cH:35][cH:36]3)[CH2:12][CH2:13]2)[cH:6]1.[CH3:48][CH2:49][O:50][CH2:51][CH3:52].[ClH:38].[Na+:40].[O:41]1[CH2:42][CH2:43][O:44][CH2:45][CH2:46]1.[OH-:39].[OH2:47]>>[CH3:1][n:2]1[n:3][c:4]([CH3:37])[c:5]([CH2:7][N:8]2[CH2:9][CH2:10][CH:11]([c:14]3[cH:15][cH:16][c:17]([C:18](=[O:19])[NH:20][c:21]4[c:22]([NH2:27])[cH:23][cH:24][cH:25][cH:26]4)[cH:35][cH:36]3)[CH2:12][CH2:13]2)[cH:6]1