HRID1215437

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID68509

Benzenemethanamine, alpha,alpha-dimethyl-

C9H13N

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

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

C10H15N6O+

结构：O=C(O)c1cccc(-c2cnc3oc(-c4ccc(F)cc4)c(Br)c3c2)c1

HCID59233688

未命名化合物

PRODUCTS

生成物

结构：CC(C)(NC(=O)c1cccc(-c2cnc3oc(-c4ccc(F)cc4)c(Br)c3c2)c1)c1ccccc1

HCID59233826

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-23867f6b760e4c778b2f19d1a231c646
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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