HRID2349613

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID19660

Carbonate

CO3-2

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

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

C10H15N6O+

HCID57821650

未命名化合物

HCID58447649

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(CC(=O)Nc2ccc(-c3ccnnc3)cn2)ccc1-c1ccnnc1

HCID58447855

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-79c7d05fc29b49288b73e447dfe1165b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[C:64](=[O:65])([O-:66])[O-:67].[CH3:14][c:15]1[cH:16][c:17]([CH2:27][C:28](=[O:29])[OH:30])[cH:18][cH:19][c:20]1-[c:21]1[cH:22][n:23][n:24][cH:25][cH:26]1.[CH3:75][CH2:76][O:77][C:78](=[O:79])[CH3:80].[CH:55]([N:56]([CH2:57][CH3:58])[CH:59]([CH3:60])[CH3:61])([CH3:62])[CH3:63].[Na+:68].[Na+:69].[O:70]=[CH:71][N:72]([CH3:73])[CH3:74].[P-:31]([F:32])([F:33])([F:34])([F:35])([F:36])[F:37].[n:1]1[n:2][cH:3][c:4](-[c:7]2[cH:8][cH:9][c:10]([NH2:13])[n:11][cH:12]2)[cH:5][cH:6]1.[n:38]1([O:39][C:40]([N:41]([CH3:42])[CH3:43])=[N+:44]([CH3:45])[CH3:46])[c:47]2[n:48][cH:49][cH:50][cH:51][c:52]2[n:53][n:54]1>>[n:1]1[n:2][cH:3][c:4](-[c:7]2[cH:8][cH:9][c:10]([NH:13][C:28]([CH2:27][c:17]3[cH:16][c:15]([CH3:14])[c:20](-[c:21]4[cH:22][n:23][n:24][cH:25][cH:26]4)[cH:19][cH:18]3)=[O:29])[n:11][cH:12]2)[cH:5][cH:6]1