HRID1121483

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID813

Potassium cation

K+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7912

Diisopropylamine

C6H15N

HCID9886

Hexafluorophosphate ion

F6P-

HCID4641409

(Dimethylamino)-N,N-dimethyl(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy)methaniminium

C10H15N6O+

HCID66697576

未命名化合物

结构：CC(C)(O)c1cc(C(=O)O)cc(-c2ccc(Cl)cn2)c1

HCID68500303

未命名化合物

PRODUCTS

生成物

结构：CC(NC(=O)c1cc(-c2ccc(Cl)cn2)cc(C(C)(C)O)c1)c1ccc(C(F)(F)F)[n+]([O-])c1

HCID178464703

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d0c2fda7011d4e13ae6df207619c13a5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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