HRID141357

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

结构：CN1C(=O)C(F)(F)CN(C2CCC2)c2nc(Nc3ccc(C(=O)O)cc3)ncc21

HCID44547206

未命名化合物

结构：CN(C)C(N(C)C)=[N+]1N=[N+]([O-])c2ncccc21

HCID178484291

未命名化合物

PRODUCTS

生成物

结构：CN1C(=O)C(F)(F)CN(C2CCC2)c2nc(Nc3ccc(C(N)=O)cc3)ncc21

HCID44547207

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6a8881e7122349f29bf9f942f619ea25
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

[CH3:30][CH2:31][N:32]([CH2:33][CH3:34])[CH2:35][CH3:36].[CH3:44][N:45]([C:46]([N:47]([CH3:48])[CH3:49])=[N+:50]1[c:51]2[c:52]([n:53][cH:54][cH:55][cH:56]2)[N+:57]([O-:58])=[N:59]1)[CH3:60].[CH3:63][CH2:64][O:65][C:66](=[O:67])[CH3:68].[CH3:69][N:70]([CH3:71])[CH:72]=[O:73].[CH:1]1([N:5]2[c:6]3[c:7]([cH:16][n:17][c:18]([NH:20][c:21]4[cH:22][cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28][cH:29]4)[n:19]3)[N:8]([CH3:15])[C:9](=[O:14])[C:10]([F:12])([F:13])[CH2:11]2)[CH2:2][CH2:3][CH2:4]1.[Cl-:61].[NH4+:62].[P-:37]([F:38])([F:39])([F:40])([F:41])([F:42])[F:43]>>[CH:1]1([N:5]2[c:6]3[c:7]([cH:16][n:17][c:18]([NH:20][c:21]4[cH:22][cH:23][c:24]([C:25](=[O:26])[NH2:32])[cH:28][cH:29]4)[n:19]3)[N:8]([CH3:15])[C:9](=[O:14])[C:10]([F:12])([F:13])[CH2:11]2)[CH2:2][CH2:3][CH2:4]1