HRID1217728

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID313

Hydrochloric Acid

ClH

2 次

HCID923

Sodium ion

Na+

HCID1049

Pyridine

C5H5N

HCID11630068

未命名化合物

结构：CC(C)(C)OC(=O)n1nc(N)c2nc(C(=O)NC(C)(C)c3ccccc3)sc21

HCID68464944

未命名化合物

PRODUCTS

生成物

结构：CN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4sc(C(=O)NC(C)(C)c5ccccc5)nc34)cc2)CC1

HCID68463684

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-dff36a58e33641509ee02c1dc646a6da
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

[CH3:31][N:32]1[CH2:33][CH2:34][N:35]([c:38]2[cH:39][cH:40][c:41]([C:42](=[O:43])[Cl:44])[cH:45][cH:46]2)[CH2:36][CH2:37]1.[Cl-:48].[ClH:29].[ClH:30].[NH2:1][c:2]1[n:3][n:4]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[c:5]2[c:6]1[n:7][c:8]([C:10]([NH:11][C:12]([CH3:13])([c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1)[CH3:20])=[O:21])[s:9]2.[Na+:47].[cH:49]1[cH:50][cH:51][n:52][cH:53][cH:54]1>>[NH:1]([c:2]1[n:3][n:4]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[c:5]2[c:6]1[n:7][c:8]([C:10]([NH:11][C:12]([CH3:13])([c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1)[CH3:20])=[O:21])[s:9]2)[C:42]([c:41]1[cH:40][cH:39][c:38]([N:35]2[CH2:34][CH2:33][N:32]([CH3:31])[CH2:37][CH2:36]2)[cH:46][cH:45]1)=[O:43]