HRID193522

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID18169

4-Hydroxy-3-nitrobenzaldehyde

C7H5NO4

HCID498716

未命名化合物

结构：CC(C)(C)OC(=O)Nc1cc(F)c(F)cc1C(=O)NCC(=O)NCC1CCNCC1

HCID18426202

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)Nc1cc(F)c(F)cc1C(=O)NCC(=O)NCC1CCN(Cc2ccc(O)c([N+](=O)[O-])c2)CC1

HCID18426126

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-89d3881d76a5494191743ca1b6ae25f3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[c:10]([C:11](=[O:12])[NH:13][CH2:14][C:15](=[O:16])[NH:17][CH2:18][CH:19]2[CH2:20][CH2:21][NH:22][CH2:23][CH2:24]2)[cH:25][c:26]([F:30])[c:27]([F:29])[cH:28]1.[C:47]([BH3-:48])#[N:49].[CH3:43][C:44](=[O:45])[OH:46].[CH3:51][OH:52].[Na+:50].[OH:31][c:32]1[c:33]([N+:40](=[O:41])[O-:42])[cH:34][c:35]([CH:36]=[O:37])[cH:38][cH:39]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[c:10]([C:11](=[O:12])[NH:13][CH2:14][C:15](=[O:16])[NH:17][CH2:18][CH:19]2[CH2:20][CH2:21][N:22]([CH2:36][c:35]3[cH:34][c:33]([N+:40](=[O:41])[O-:42])[c:32]([OH:31])[cH:39][cH:38]3)[CH2:23][CH2:24]2)[cH:25][c:26]([F:30])[c:27]([F:29])[cH:28]1