HRID1233997

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID8857

Ethyl acetate

C4H8O2

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID2724942

未命名化合物

HCID3808120

3-fluoro-4-nitrobenzaldehyde

C7H4FNO3

结构：CC(C)(C)c1ccc(-c2nc3c(N4CCNCC4)cccc3[nH]2)cc1

HCID59258803

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc([N+](=O)[O-])c(F)c5)CC4)cccc3[nH]2)cc1

HCID58592706

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7ab0b10e71c04eceb108624364cb72f0
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

[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8](-[c:11]2[n:12][c:13]3[c:14]([nH:15]2)[cH:16][cH:17][cH:18][c:19]3[N:20]2[CH2:21][CH2:22][NH:23][CH2:24][CH2:25]2)[cH:9][cH:10]1.[C:38]([O:39][BH-:40]([O:41][C:42](=[O:43])[CH3:44])[O:45][C:46](=[O:47])[CH3:48])(=[O:49])[CH3:50].[CH3:52][N:53]1[CH2:54][CH2:55][CH2:56][C:57]1=[O:58].[CH3:59][CH2:60][O:61][C:62](=[O:63])[CH3:64].[F:26][c:27]1[cH:28][c:29]([CH:30]=[O:31])[cH:32][cH:33][c:34]1[N+:35](=[O:36])[O-:37].[Na+:51]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8](-[c:11]2[n:12][c:13]3[c:14]([nH:15]2)[cH:16][cH:17][cH:18][c:19]3[N:20]2[CH2:21][CH2:22][N:23]([CH2:30][c:29]3[cH:28][c:27]([F:26])[c:34]([N+:35](=[O:36])[O-:37])[cH:33][cH:32]3)[CH2:24][CH2:25]2)[cH:9][cH:10]1