HRID694428

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID962

Water

H2O

HCID6328

Methyl iodide

CH3I

HCID7912

Diisopropylamine

C6H15N

HCID8028

Tetrahydrofuran

C4H8O

HCID8058

n-Hexane

C6H14

结构：CC1C(O)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1

HCID72325707

未命名化合物

HCID178418339

Butyllithium

C4H9Li

PRODUCTS

生成物

结构：CC1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(C)C1O

HCID72325660

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-86647dd907da430c9e3560e55671ee01
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[CH2:14]([Li:15])[CH2:16][CH2:17][CH3:18].[CH2:41]1[O:42][CH2:43][CH2:44][CH2:45]1.[CH3:47][C:48](=[O:49])[OH:50].[CH3:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13].[CH:1]([NH:2][CH:3]([CH3:4])[CH3:5])([CH3:6])[CH3:7].[I:39][CH3:40].[OH2:46].[OH:19][CH:20]1[CH:21]([CH3:38])[N:22]([c:26]2[cH:27][c:28]([C:34]([F:35])([F:36])[F:37])[c:29]([C:30]#[N:31])[cH:32][cH:33]2)[C:23](=[O:25])[CH2:24]1>>[CH3:1][CH:24]1[CH:20]([OH:19])[CH:21]([CH3:38])[N:22]([c:26]2[cH:27][c:28]([C:34]([F:35])([F:36])[F:37])[c:29]([C:30]#[N:31])[cH:32][cH:33]2)[C:23]1=[O:25]