HRID93363

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID222

Ammonia gas

H3N

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID31275

1,4-Dioxane

C4H8O2

结构：CCOc1cc(N2CCC(CCS(C)(=O)=O)CC2)c(CC)cc1N

HCID59452666

未命名化合物

结构：CCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Cl)n2)cc1C(=O)Nc1c(F)cccc1F

HCID59452941

未命名化合物

PRODUCTS

生成物

结构：CCOc1cc(N2CCC(CCS(C)(=O)=O)CC2)c(CC)cc1Nc1nccc(-c2c(-c3ccc(OCC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1

HCID59452613

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-536cc3cb5db44326aedf5122c0261408
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH2:37]([CH3:38])[c:39]1[c:40]([N:49]2[CH2:50][CH2:51][CH:52]([CH2:55][CH2:56][S:57](=[O:58])(=[O:59])[CH3:60])[CH2:53][CH2:54]2)[cH:41][c:42]([O:46][CH2:47][CH3:48])[c:43]([NH2:44])[cH:45]1.[CH3:69][OH:70].[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][cH:19][c:20]([O:34][CH2:35][CH3:36])[c:21]([C:22](=[O:23])[NH:24][c:25]4[c:26]([F:32])[cH:27][cH:28][cH:29][c:30]4[F:31])[cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1.[ClH:61].[NH3:68].[O:62]1[CH2:63][CH2:64][O:65][CH2:66][CH2:67]1>>[c:2]1([NH:44][c:43]2[c:42]([O:46][CH2:47][CH3:48])[cH:41][c:40]([N:49]3[CH2:50][CH2:51][CH:52]([CH2:55][CH2:56][S:57](=[O:58])(=[O:59])[CH3:60])[CH2:53][CH2:54]3)[c:39]([CH2:37][CH3:38])[cH:45]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][cH:19][c:20]([O:34][CH2:35][CH3:36])[c:21]([C:22](=[O:23])[NH:24][c:25]4[c:26]([F:32])[cH:27][cH:28][cH:29][c:30]4[F:31])[cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1