HRID1116350

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

结构：CCOC(=O)C1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1

HCID21295667

未命名化合物

PRODUCTS

生成物

结构：O=C(CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)C(C(=O)O)C1)Nc1c(Cl)cccc1Cl

HCID14230187

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2a350902cd13416ba02beaf3b4b23c77
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:43](=[O:44])([O-:45])[OH:46].[CH3:48][C:49](=[O:50])[CH3:51].[ClH:42].[F:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([CH2:9][CH2:10][CH2:11][N:12]2[CH:13]([C:30](=[O:31])[O:32][CH2:33][CH3:34])[CH2:14][N:15]([CH2:18][C:19](=[O:20])[NH:21][c:22]3[c:23]([Cl:29])[cH:24][cH:25][cH:26][c:27]3[Cl:28])[CH2:16][CH2:17]2)[c:35]2[cH:36][cH:37][c:38]([F:41])[cH:39][cH:40]2)[cH:6][cH:7]1.[Na+:47]>>[F:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([CH2:9][CH2:10][CH2:11][N:12]2[CH:13]([C:30](=[O:31])[OH:32])[CH2:14][N:15]([CH2:18][C:19](=[O:20])[NH:21][c:22]3[c:23]([Cl:29])[cH:24][cH:25][cH:26][c:27]3[Cl:28])[CH2:16][CH2:17]2)[c:35]2[cH:36][cH:37][c:38]([F:41])[cH:39][cH:40]2)[cH:6][cH:7]1