HRID1211588

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID5964

Benzyltrimethylammonium

C10H16N+

HCID6328

Methyl iodide

CH3I

HCID6344

Dichloromethane

CH2Cl2

结构：O=C(O)CCCC=C(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1

HCID65971

6-[4-[2-[[(4-Chlorophenyl)sulfonyl]amino]ethyl]phenyl]-6-(3-pyridinyl)-5-hexenoic acid

C25H25ClN2O4S

PRODUCTS

生成物

结构：CN(CCc1ccc(C(=CCCCC(=O)O)c2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1

HCID54262804

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-41c4ce4ce9044f36aea65d2a77ac5041
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

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