HRID215072

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID24386

Thionyl chloride

Cl2OS

HCID81531

Diisopropylethylamine

C8H19N

HCID58679203

1-[2-(Dimethylamino)ethyl]-3,3-dimethyl-2-piperazinone

C10H21N3O

结构：CC(C)(C)c1cc([N+](=O)[O-])c(C(=O)O)s1

HCID58679206

未命名化合物

PRODUCTS

生成物

结构：CN(C)CCN1CCN(C(=O)c2sc(C(C)(C)C)cc2[N+](=O)[O-])C(C)(C)C1=O

HCID58679224

4-(2-Tert-butyl-4-nitrothiophene-5-carbonyl)-1-(2-(dimethylamino)ethyl)-3,3-dimethylpiperazin-2-one

C19H30N4O4S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-32868a82c8234acdbaab07fb5f790f2e
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])[c:5]1[cH:6][c:7]([N+:13](=[O:14])[O-:15])[c:8]([C:10](=[O:11])[OH:12])[s:9]1.[CH2:16]1[O:17][CH2:18][CH2:19][CH2:20]1.[CH3:21][N:22]([CH2:23][CH2:24][N:25]1[C:26](=[O:33])[C:27]([CH3:31])([CH3:32])[NH:28][CH2:29][CH2:30]1)[CH3:34].[CH3:48][CH2:49][O:50][C:51](=[O:52])[CH3:53].[CH:35]([N:36]([CH2:37][CH3:38])[CH:39]([CH3:40])[CH3:41])([CH3:42])[CH3:43].[S:44]([Cl:45])([Cl:46])=[O:47]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([N+:13](=[O:14])[O-:15])[c:8]([C:10](=[O:12])[N:28]2[C:27]([CH3:31])([CH3:32])[C:26](=[O:33])[N:25]([CH2:24][CH2:23][N:22]([CH3:21])[CH3:34])[CH2:30][CH2:29]2)[s:9]1