HRID1229197

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID1520811

4-PYRIDIN-4-YL-BENZOIC ACID

C12H9NO2

HCID5250894

未命名化合物

HCID22329709

未命名化合物

PRODUCTS

生成物

结构：O=C(c1ccc(-c2ccncc2)cc1)N1CCN(S(=O)(=O)c2ccc3cc(Br)ccc3c2)CC1

HCID22329705

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-00e47fa9c7d54f3593af94f93d7d0dd8
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

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