HRID1151603

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6344

Dichloromethane

CH2Cl2

HCID136247

3,5-Bis(trifluoromethyl)benzaldehyde

C9H4F6O

HCID498716

未命名化合物

结构：CC(=O)NC1(c2ccccc2)CCN(CCC(CN)c2ccc(Cl)c(Cl)c2)CC1

HCID19592198

未命名化合物

PRODUCTS

生成物

结构：CC(=O)NC1(c2ccccc2)CCN(C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(CN)c2ccc(Cl)c(Cl)c2)CC1

HCID57014931

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5907d47e08d945928d9dc8e87cc671ec
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[C:1]([CH3:2])(=[O:3])[NH:4][C:5]1([c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[CH2:6][CH2:7][N:8]([CH2:11][CH2:12][CH:13]([CH2:14][NH2:15])[c:16]2[cH:17][c:18]([Cl:23])[c:19]([Cl:22])[cH:20][cH:21]2)[CH2:9][CH2:10]1.[C:50]([BH3-:51])#[N:52].[CH3:46][C:47](=[O:48])[OH:49].[CH3:54][OH:55].[Cl:56][CH2:57][Cl:58].[ClH:60].[F:30][C:31]([c:32]1[cH:33][c:34]([CH:35]=[O:36])[cH:37][c:38]([C:40]([F:41])([F:42])[F:43])[cH:39]1)([F:44])[F:45].[Na+:53].[OH2:59]>>[C:1]([CH3:2])(=[O:3])[NH:4][C:5]1([c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[CH2:6][CH2:7][N:8]([CH:11]([CH2:12][CH:13]([CH2:14][NH2:15])[c:16]2[cH:17][c:18]([Cl:23])[c:19]([Cl:22])[cH:20][cH:21]2)[CH2:35][c:34]2[cH:33][c:32]([C:31]([F:30])([F:44])[F:45])[cH:39][c:38]([C:40]([F:41])([F:42])[F:43])[cH:37]2)[CH2:9][CH2:10]1