HRID183941

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

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

C10H15N6O+

结构：CCNCc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1F

HCID68485604

未命名化合物

HCID178524800

未命名化合物

PRODUCTS

生成物

结构：CCN(Cc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1F)C(=O)c1c[nH]cn1

HCID178463700

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4e8d1613bcb44b7ebcca54f272f9174f
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

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