HRID158218

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID19660

Carbonate

CO3-2

2 次

HCID20394

2-(Chloromethyl)quinoline

C10H8ClN

结构：CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12

HCID60923

Quiflapon

C34H35ClN2O3S

HCID104967

Cesium(1+)

Cs+

2 次

PRODUCTS

生成物

结构：COC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1

HCID15225389

Methyl 3-{3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-[(quinolin-2-yl)methoxy]-1H-indol-2-yl}-2,2-dimethylpropanoate

C35H37ClN2O3S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1b7a1f1ec4564953afe767269411c5f5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[C:48](=[O:49])([O-:50])[O-:51].[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][n:7]2[c:8]([CH2:33][C:34]([C:35](=[O:36])[OH:37])([CH3:38])[CH3:39])[c:9]([S:28][C:29]([CH3:30])([CH3:31])[CH3:32])[c:10]3[cH:11][c:12]([O:16][CH2:17][c:18]4[n:19][c:20]5[cH:21][cH:22][cH:23][cH:24][c:25]5[cH:26][cH:27]4)[cH:13][cH:14][c:15]23)[cH:40][cH:41]1.[Cl:55][CH2:56][c:57]1[cH:58][cH:59][c:60]2[c:61]([cH:62][cH:63][cH:64][cH:65]2)[n:66]1.[ClH:54].[ClH:67].[Cs+:52].[Cs+:53].[K+:42].[K+:43].[O-:44][C:45]([O-:46])=[O:47].[O:68]=[CH:69][N:70]([CH3:71])[CH3:72].[OH2:73]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][n:7]2[c:8]([CH2:33][C:34]([C:35](=[O:36])[O:37][CH3:45])([CH3:38])[CH3:39])[c:9]([S:28][C:29]([CH3:30])([CH3:31])[CH3:32])[c:10]3[cH:11][c:12]([O:16][CH2:17][c:18]4[n:19][c:20]5[cH:21][cH:22][cH:23][cH:24][c:25]5[cH:26][cH:27]4)[cH:13][cH:14][c:15]23)[cH:40][cH:41]1