HRID1120416

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID10442

1,3-Propanediol

C3H8O2

结构：COc1ccccc1Oc1c(Cl)nc(N2CCN(c3ccccc3)CC2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1

HCID86753873

未命名化合物

PRODUCTS

生成物

结构：COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCN(c3ccccc3)CC2)nc1OCCCO

HCID70022645

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0c4116194124408a9367d050807a5604
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

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