HRID174785

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID813

Potassium cation

K+

HCID961

Hydroxide

HO-

HCID31275

1,4-Dioxane

C4H8O2

结构：CC(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cnn(C)c5c4)c4cc[nH]c4n3)cc2)CC1

HCID25196120

未命名化合物

PRODUCTS

生成物

结构：Cn1ncc2ccc(Nc3nc(Nc4ccc(N5CCNCC5)cc4)nc4[nH]ccc34)cc21

HCID25196119

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bba29751dc8b4a9ca49c0746eaaabea2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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