HRID150565

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID15088613

未命名化合物

HCID51342041

Methyl 4-fluoro-2-methyl-5-nitrobenzoate

C9H8FNO4

HCID58575232

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1cc([N+](=O)[O-])c(-n2ccnc2C2CCCC2)cc1C

HCID58575136

Methyl 4-(2-cyclopentyl-1H-imidazol-1-yl)-2-methyl-5-nitrobenzoate

C17H19N3O4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-28c7459d6b5b489bbc7bcb19d31d266e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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