HRID175736

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID180

Acetone

C3H6O

HCID712

Formaldehyde

CH2O

HCID923

Sodium ion

Na+

2 次

HCID961

Hydroxide

HO-

HCID6342

Acetonitrile

C2H3N

HCID498716

未命名化合物

结构：CNC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1

HCID44581495

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N(C)C)CC4)cc2)CC3)cc1

HCID44581496

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9912f9670ade40e9b5891927a8506cdc
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:36]([OH:37])(=[O:38])[CH3:39].[C:40]([BH3-:41])#[N:42].[CH2:34]=[O:35].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[n:9]2[n:10][c:11]([C:30]([F:31])([F:32])[F:33])[c:12]3[c:13]2[C:14](=[O:29])[N:15]([c:18]2[cH:19][cH:20][c:21]([C:24]4([NH:27][CH3:28])[CH2:25][CH2:26]4)[cH:22][cH:23]2)[CH2:16][CH2:17]3)[cH:7][cH:8]1.[CH3:46][C:47]#[N:48].[CH3:49][C:50](=[O:51])[CH3:52].[Na+:43].[Na+:45].[OH-:44]>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[n:9]2[n:10][c:11]([C:30]([F:31])([F:32])[F:33])[c:12]3[c:13]2[C:14](=[O:29])[N:15]([c:18]2[cH:19][cH:20][c:21]([C:24]4([N:27]([CH3:28])[CH3:36])[CH2:25][CH2:26]4)[cH:22][cH:23]2)[CH2:16][CH2:17]3)[cH:7][cH:8]1