HRID2131403

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID57421

4-Methylsulfonylbenzylamine

C8H11NO2S

HCID81531

Diisopropylethylamine

C8H19N

HCID130500

未命名化合物

结构：CCOc1cc(C(=O)O)c2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1F

HCID66940509

未命名化合物

PRODUCTS

生成物

结构：CCOc1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1F

HCID58724486

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-58b0b357b12a4a25abdd3c2d6200a173
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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