HRID157231

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric acid

C6H8O7

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6497

Dimethyl sulfate

C2H6O4S

HCID8066

2-Butyne-1,4-diol

C4H6O2

HCID166653

Hydride

H-

HCID534055

4-Methoxy-2-butyn-1-ol

C5H8O2

结构：COc1ccccc1Oc1c(Cl)nc(-c2ccncc2)nc1NS(=O)(=O)c1ccc(C(C)C)cn1

HCID22729411

未命名化合物

PRODUCTS

生成物

结构：COCC#CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC

HCID10144736

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-878493b369e44c549ba8c62834f7c89d
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

[CH2:43]([OH:44])[C:45]#[C:46][CH2:47][OH:48].[CH3:36][O:37][CH2:38][C:39]#[C:40][CH2:41][OH:42].[CH3:49][O:50][S:51]([O:52][CH3:53])(=[O:54])=[O:55].[CH:1]([CH3:2])([CH3:3])[c:4]1[cH:5][cH:6][c:7]([S:10](=[O:11])(=[O:12])[NH:13][c:14]2[n:15][c:16](-[c:30]3[cH:31][cH:32][n:33][cH:34][cH:35]3)[n:17][c:18]([Cl:29])[c:19]2[O:20][c:21]2[c:22]([O:27][CH3:28])[cH:23][cH:24][cH:25][cH:26]2)[n:8][cH:9]1.[H-:57].[Na+:56].[O:58]=[CH:59][N:60]([CH3:61])[CH3:62].[OH:63][C:64]([CH2:65][C:66]([C:67](=[O:68])[OH:69])([CH2:70][C:71](=[O:72])[OH:73])[OH:74])=[O:75]>>[CH:1]([CH3:2])([CH3:3])[c:4]1[cH:5][cH:6][c:7]([S:10](=[O:11])(=[O:12])[NH:13][c:14]2[n:15][c:16](-[c:30]3[cH:31][cH:32][n:33][cH:34][cH:35]3)[n:17][c:18]([O:42][CH2:41][C:40]#[C:39][CH2:38][O:37][CH3:36])[c:19]2[O:20][c:21]2[c:22]([O:27][CH3:28])[cH:23][cH:24][cH:25][cH:26]2)[n:8][cH:9]1