HRID1117112

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

结构：CCOC(=O)c1c(C(C)(C)O)nc(SCC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1

HCID19036180

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)c1c(C(C)(C)O)nc(SCC)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

HCID178468946

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2dcebdc6976441cc8f81d39e174c47a5
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

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