HRID1122554

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

结构：CCOC(=O)CCc1ccc(OCc2ccc(CN(CCc3ccc(F)cc3)c3nc(C(C)C)cs3)cc2)cc1F

HCID23143258

未命名化合物

PRODUCTS

生成物

结构：CC(C)c1csc(N(CCc2ccc(F)cc2)Cc2ccc(COc3ccc(CCC(=O)O)c(F)c3)cc2)n1

HCID23143235

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-402bdfdb61c64d129be3c559af2f7cd2
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

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