HRID1221938

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID31275

1,4-Dioxane

C4H8O2

结构：CC(C)(C)OC(=O)N1CCc2nc(Nc3nc4ccc(C(=O)Nc5ccc6cn[nH]c6c5)cc4[nH]3)sc2C1

HCID59522556

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：O=C(Nc1ccc2cn[nH]c2c1)c1ccc2nc(Nc3nc4c(s3)CNCC4)[nH]c2c1

HCID59522571

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6a824d8b286542eb8d8c6048e2164429
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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