HRID1218643

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID3283

Diethyl Ether

C4H10O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID9886

Hexafluorophosphate ion

F6P-

HCID130500

未命名化合物

HCID220875

4-Oxo-1,4-dihydroquinoline-3-carboxylic acid

C10H7NO3

HCID44176226

5-Amino-2,4-di-tert-butylphenol

C14H23NO

PRODUCTS

生成物

结构：CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O

HCID16220172

Ivacaftor

C24H28N2O3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6d579253b1ed446daf767641f80d96ad
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

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