HRID108994

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID3776

Isopropanol

C3H8O

HCID81531

Diisopropylethylamine

C8H19N

HCID23068067

tert-Butyl 3-aminoazepane-1-carboxylate

C11H22N2O2

结构：O=[N+]([O-])c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl

HCID58394774

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCCCC(Nc2c([N+](=O)[O-])cnc3c2ccn3S(=O)(=O)c2ccccc2)C1

HCID67341246

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fac6a884c8784d4894576aa6afaea91f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:23]([CH3:24])([CH3:25])([CH3:26])[O:27][C:28](=[O:29])[N:30]1[CH2:31][CH:32]([NH2:37])[CH2:33][CH2:34][CH2:35][CH2:36]1.[CH3:47][CH:48]([OH:49])[CH3:50].[CH:38]([N:39]([CH:40]([CH3:41])[CH3:42])[CH2:43][CH3:44])([CH3:45])[CH3:46].[c:1]1([S:7](=[O:8])(=[O:9])[n:10]2[cH:11][cH:12][c:13]3[c:14]2[n:15][cH:16][c:17]([N+:20](=[O:21])[O-:22])[c:18]3[Cl:19])[cH:2][cH:3][cH:4][cH:5][cH:6]1>>[c:1]1([S:7](=[O:8])(=[O:9])[n:10]2[cH:11][cH:12][c:13]3[c:14]2[n:15][cH:16][c:17]([N+:20](=[O:21])[O-:22])[c:18]3[NH:37][CH:32]2[CH2:31][N:30]([C:28]([O:27][C:23]([CH3:24])([CH3:25])[CH3:26])=[O:29])[CH2:36][CH2:35][CH2:34][CH2:33]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1