HRID1136124

反应详情

EQUATION

反应方程式

REACTANTS

反应物

结构：COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1

HCID3076

Diltiazem

C22H26N2O4S

HCID8857

Ethyl acetate

C4H8O2

HCID24841

Hydrogen iodide

HCID597022

4-(2-Iodoethyl)-1,2-dimethoxybenzene

C10H13IO2

PRODUCTS

生成物

HCID30165

Iodide ion

I-

结构：COc1ccc(C2Sc3ccccc3N(CC[N+](C)(C)CCc3ccc(OC)c(OC)c3)C(=O)C2OC(C)=O)cc1

HCID20149243

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6f573867d5b74efeb946bc7b249571b7
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

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