HRID300119

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID77379

5-Chloro-1H-indole-3-ethylamine

C10H11ClN2

HCID4641409

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

C10H15N6O+

HCID66832063

未命名化合物

PRODUCTS

生成物

结构：O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1noc(Cc2ccc(Cl)c(F)c2)n1

HCID66831710

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-37669b73504d47f392bb02bf57d2c0c5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH3:58][OH:59].[Cl:1][c:2]1[c:3]([F:19])[cH:4][c:5]([CH2:6][c:7]2[n:8][c:9]([C:12]([O:14][CH2:13][CH3:15])=[O:16])[n:10][o:11]2)[cH:17][cH:18]1.[Cl:21][c:22]1[cH:23][c:24]2[c:25]([CH2:31][CH2:32][NH2:33])[cH:26][nH:27][c:28]2[cH:29][cH:30]1.[ClH:20].[Na+:61].[O:63]=[CH:64][N:65]([CH3:66])[CH3:67].[OH-:60].[OH2:62].[P-:34]([F:35])([F:36])([F:37])([F:38])([F:39])[F:40].[n:41]1([O:42][C:43]([N:44]([CH3:45])[CH3:46])=[N+:47]([CH3:48])[CH3:49])[c:50]2[n:51][cH:52][cH:53][cH:54][c:55]2[n:56][n:57]1>>[Cl:1][c:2]1[c:3]([F:19])[cH:4][c:5]([CH2:6][c:7]2[n:8][c:9]([C:12](=[O:14])[NH:33][CH2:32][CH2:31][c:25]3[c:24]4[cH:23][c:22]([Cl:21])[cH:30][cH:29][c:28]4[nH:27][cH:26]3)[n:10][o:11]2)[cH:17][cH:18]1