HRID153178

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID888

Magnesium cation

Mg+2

HCID923

Sodium ion

Na+

HCID1117

Sulfate

O4S-2

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID69564

Ethanone, 2,2,2-trifluoro-1-(4-fluorophenyl)-

C8H4F4O

HCID81531

Diisopropylethylamine

C8H19N

HCID498716

未命名化合物

HCID63033781

未命名化合物

PRODUCTS

生成物

结构：COC(=O)C(CCSc1ccccn1)NC(c1ccc(F)cc1)C(F)(F)F

HCID178500593

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-39a369196b0c49f6803961e68d0cf2f5
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:38]([BH3-:39])#[N:40].[CH3:51][OH:52].[CH3:53][CH2:54][O:55][C:56](=[O:57])[CH3:58].[CH:29]([N:30]([CH2:31][CH3:32])[CH:33]([CH3:34])[CH3:35])([CH3:36])[CH3:37].[Cl:48][CH2:49][Cl:50].[F:16][C:17]([C:18](=[O:19])[c:20]1[cH:21][cH:22][c:23]([F:26])[cH:24][cH:25]1)([F:27])[F:28].[Mg+2:42].[NH2:1][CH:2]([C:3](=[O:4])[O:5][CH3:6])[CH2:7][CH2:8][S:9][c:10]1[n:11][cH:12][cH:13][cH:14][cH:15]1.[Na+:41].[O-:43][S:44]([O-:45])(=[O:46])=[O:47]>>[NH:1]([CH:2]([C:3](=[O:4])[O:5][CH3:6])[CH2:7][CH2:8][S:9][c:10]1[n:11][cH:12][cH:13][cH:14][cH:15]1)[CH:18]([C:17]([F:16])([F:27])[F:28])[c:20]1[cH:21][cH:22][c:23]([F:26])[cH:24][cH:25]1