HRID1151445

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID996

Phenol

C6H6O

HCID8150

Diethylene glycol dimethyl ether

C6H14O3

HCID119047

Phenoxide

C6H5O-

HCID166653

Hydride

H-

结构：Cc1nc(Cl)c([N+](=O)[O-])c(NCCC2CCN(Cc3ccccc3)CC2)c1C

HCID21973806

未命名化合物

PRODUCTS

生成物

结构：Cc1nc(Oc2ccccc2)c([N+](=O)[O-])c(NCCC2CCN(Cc3ccccc3)CC2)c1C

HCID21973847

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9a909a2970a549b9bdbdabe84751d22b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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