HRID1538168

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID19660

Carbonate

CO3-2

HCID2823239

4,4-diphenylpiperidine

C17H19N

结构：COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCBr)C1c1cccc([N+](=O)[O-])c1

HCID3274278

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1

HCID1236

(+/-)-Niguldipine

C36H39N3O6

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4e737d8e952642678febccdc70324742
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

[C:48](=[O:49])([O-:50])[O-:51].[CH3:1][C:2]1=[C:7]([C:8](=[O:9])[O:10][CH3:11])[CH:6]([c:12]2[cH:13][c:14]([N+:18](=[O:19])[O-:20])[cH:15][cH:16][cH:17]2)[C:5]([C:21](=[O:22])[O:23][CH2:24][CH2:25][CH2:26][Br:27])=[C:4]([CH3:28])[NH:3]1.[CH3:54][c:55]1[cH:56][cH:57][cH:58][cH:59][cH:60]1.[ClH:29].[K+:52].[K+:53].[OH2:61].[c:30]1([C:36]2([c:42]3[cH:43][cH:44][cH:45][cH:46][cH:47]3)[CH2:37][CH2:38][NH:39][CH2:40][CH2:41]2)[cH:31][cH:32][cH:33][cH:34][cH:35]1>>[CH3:1][C:2]1=[C:7]([C:8](=[O:9])[O:10][CH3:11])[CH:6]([c:12]2[cH:13][c:14]([N+:18](=[O:19])[O-:20])[cH:15][cH:16][cH:17]2)[C:5]([C:21](=[O:22])[O:23][CH2:24][CH2:25][CH2:26][N:39]2[CH2:38][CH2:37][C:36]([c:30]3[cH:31][cH:32][cH:33][cH:34][cH:35]3)([c:42]3[cH:43][cH:44][cH:45][cH:46][cH:47]3)[CH2:41][CH2:40]2)=[C:4]([CH3:28])[NH:3]1.[ClH:29]