HRID2338471

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7912

Diisopropylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID2760505

2-(Pyridin-3-yl)benzoic acid

C12H9NO2

HCID4641409

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

C10H15N6O+

HCID16203630

tert-Butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate

C15H22FN3O2

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1

HCID66931858

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7ab6032d2435423fa53ab70e3cf3f36a
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:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[c:15]([F:21])[cH:16][c:17]([NH2:20])[cH:18][cH:19]2)[CH2:12][CH2:13]1.[CH3:73][CH2:74][O:75][C:76]([CH3:77])=[O:78].[CH:61]([NH:62][CH:63]([CH3:64])[CH3:65])([CH3:66])[CH3:67].[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:22]1[cH:23][c:24](-[c:28]2[c:29]([C:30](=[O:31])[OH:32])[cH:33][cH:34][cH:35][cH:36]2)[cH:25][cH:26][cH:27]1.[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>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[c:15]([F:21])[cH:16][c:17]([NH:20][C:30]([c:29]3[c:28](-[c:24]4[cH:23][n:22][cH:27][cH:26][cH:25]4)[cH:36][cH:35][cH:34][cH:33]3)=[O:31])[cH:18][cH:19]2)[CH2:12][CH2:13]1