HRID88369

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

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

HCID104967

Cesium(1+)

Cs+

2 次

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

HCID14980577

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

C25H30ClNO3S

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-9a0e5a9771ae4394811bebaa48f7b0d5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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