HRID173479

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6342

Acetonitrile

C2H3N

HCID31275

1,4-Dioxane

C4H8O2

HCID594274

4-(1H-Pyrazol-1-yl)aniline

C9H9N3

结构：N#CCC1(n2cc(-c3ccnc(Cl)n3)cn2)CCN(S(=O)(=O)C2CC2)CC1

HCID86637287

未命名化合物

PRODUCTS

生成物

结构：N#CCC1(n2cc(-c3ccnc(Nc4ccc(-n5cccn5)cc4)n3)cn2)CCN(S(=O)(=O)C2CC2)CC1

HCID58014333

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2a605b977534424f9bdc6582de98f2b1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH2:51]1[O:52][CH2:53][CH2:54][O:55][CH2:56]1.[CH3:57][C:58]#[N:59].[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[cH:9][n:10][n:11]([C:13]3([CH2:25][C:26]#[N:27])[CH2:14][CH2:15][N:16]([S:19](=[O:20])(=[O:21])[CH:22]4[CH2:23][CH2:24]4)[CH2:17][CH2:18]3)[cH:12]2)[n:7]1.[OH2:60].[c:40]1([CH3:41])[cH:42][cH:43][c:44]([S:45]([OH:46])(=[O:47])=[O:48])[cH:49][cH:50]1.[n:28]1(-[c:33]2[cH:34][cH:35][c:36]([NH2:37])[cH:38][cH:39]2)[n:29][cH:30][cH:31][cH:32]1>>[c:2]1([NH:37][c:36]2[cH:35][cH:34][c:33](-[n:28]3[n:29][cH:30][cH:31][cH:32]3)[cH:39][cH:38]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[cH:9][n:10][n:11]([C:13]3([CH2:25][C:26]#[N:27])[CH2:14][CH2:15][N:16]([S:19](=[O:20])(=[O:21])[CH:22]4[CH2:23][CH2:24]4)[CH2:17][CH2:18]3)[cH:12]2)[n:7]1