HRID147052

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

HCID81531

Diisopropylethylamine

C8H19N

结构：CC(C)(C(=O)Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

HCID11267141

未命名化合物

HCID11437557

未命名化合物

PRODUCTS

生成物

结构：Cc1ccccc1-c1cc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

HCID6450815

Befetupitant

C29H29F6N3O2

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b7b040dd663f49b4ad2b5dd3414fbcc0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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