HRID201362

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID297

Methane

CH4

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID24648

Sulfuryl chloride

Cl2O2S

HCID73758

Benzoic acid, 4-(acetylamino)-3-nitro-

C9H8N2O5

HCID247769

未命名化合物

PRODUCTS

生成物

结构：C#CC(C)(CC)NC(=O)c1ccc(NC(C)=O)c([N+](=O)[O-])c1

HCID17760175

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7920a9f1c9c94377bf6b66a4d78d2b5e
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])(=[O:3])[NH:4][c:5]1[c:6]([N+:14](=[O:15])[O-:16])[cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]1.[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH3:41].[CH3:43][CH2:44][N:45]([CH2:46][CH3:47])[CH2:48][CH3:49].[CH4:27].[ClH:28].[NH2:29][C:30]([C:31]#[CH:32])([CH2:33][CH3:34])[CH3:35].[O:17]1[CH2:18][CH2:19][CH2:20][CH2:21]1.[OH2:42].[S:22]([Cl:23])([Cl:24])(=[O:25])=[O:26]>>[C:1]([CH3:2])(=[O:3])[NH:4][c:5]1[c:6]([N+:14](=[O:15])[O-:16])[cH:7][c:8]([C:9](=[O:11])[NH:29][C:30]([C:31]#[CH:32])([CH2:33][CH3:34])[CH3:35])[cH:12][cH:13]1