HRID287325

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

HCID12683977

未命名化合物

PRODUCTS

生成物

HCID30165

Iodide ion

I-

结构：COc1ccc(C2Sc3ccccc3N(CC[N+](C)(C)CCc3cc(OC)cc(OC)c3)C(=O)C2OC(C)=O)cc1

HCID20149254

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-52e3660152ba4e25954394415d47f287
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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