HRID192243

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID8058

n-Hexane

C6H14

HCID8857

Ethyl acetate

C4H8O2

HCID69828

Cyclopropanamine

C3H7N

HCID498716

未命名化合物

结构：CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCC3=O)cc1F

HCID12971712

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCC3NC2CC2)cc1F

HCID12971713

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-73a50624b033412c973ac6fc33f08196
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:35]([BH3-:36])#[N:37].[CH2:1]([CH3:2])[O:3][C:4]([c:5]1[c:6]([F:26])[cH:7][c:8]([C:11]#[C:12][c:13]2[cH:14][c:15]3[c:20]([cH:21][cH:22]2)[C:19](=[O:23])[CH2:18][CH2:17][C:16]3([CH3:24])[CH3:25])[cH:9][cH:10]1)=[O:27].[CH3:39][CH2:40][CH2:41][CH2:42][CH2:43][CH3:44].[CH3:45][CH2:46][O:47][C:48](=[O:49])[CH3:50].[CH3:51][C:52](=[O:53])[OH:54].[CH3:55][C:56]#[N:57].[CH:31]1([NH2:34])[CH2:32][CH2:33]1.[Cl:28][CH2:29][Cl:30].[Na+:38]>>[CH2:1]([CH3:2])[O:3][C:4]([c:5]1[c:6]([F:26])[cH:7][c:8]([C:11]#[C:12][c:13]2[cH:14][c:15]3[c:20]([cH:21][cH:22]2)[CH:19]([NH:34][CH:31]2[CH2:32][CH2:33]2)[CH2:18][CH2:17][C:16]3([CH3:24])[CH3:25])[cH:9][cH:10]1)=[O:27]