HRID1210142

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID813

Potassium cation

K+

2 次

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID13182

1,4-Dichloro-2-butyne

C4H4Cl2

HCID19660

Carbonate

CO3-2

结构：Cc1nnnn1-c1cc(COC2CCCN(C(=O)OC(C)(C)C)C2c2ccccc2)cc(C(F)(F)F)c1

HCID18942152

未命名化合物

PRODUCTS

生成物

结构：Cc1nnnn1-c1cc(COC2CCCN(CC#CCCl)C2c2ccccc2)cc(C(F)(F)F)c1

HCID18942154

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-69fef15cb71048e186b80871f0571d9b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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