HRID1150141

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID6328

Methyl iodide

CH3I

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID17208

Benzyltriethylammonium

C13H22N+

结构：O=C(c1cccc(I)c1)c1ccc2[nH]c(=O)cc(-c3cccc(Cl)c3)c2c1

HCID21082035

未命名化合物

PRODUCTS

生成物

结构：Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(=O)c3cccc(I)c3)ccc21

HCID21082034

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2bbdf473e7b543f198ca3f3c124c2d31
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

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