HRID2348074

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID222

Ammonia gas

H3N

HCID887

Methanol

CH4O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6344

Dichloromethane

CH2Cl2

HCID185647

1,1,2-Trifluoroethan-1-ol

C2H3F3O

HCID59452788

未命名化合物

结构：O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Cl)n2)c1

HCID59452969

未命名化合物

PRODUCTS

生成物

结构：COc1cc(N2CCN(S(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1

HCID59452843

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3dd8df873e46497c895669004b627cb0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH3:34][c:35]1[c:36]([N:44]2[CH2:45][CH2:46][N:47]([S:50](=[O:51])(=[O:52])[CH3:53])[CH2:48][CH2:49]2)[cH:37][c:38]([O:42][CH3:43])[c:39]([NH2:40])[cH:41]1.[CH3:72][OH:73].[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][c:19]([C:20](=[O:21])[NH:22][c:23]4[c:24]([F:30])[cH:25][cH:26][cH:27][c:28]4[F:29])[cH:31][cH:32][cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1.[Cl:74][CH2:75][Cl:76].[F:65][CH2:66][C:67]([F:68])([F:69])[OH:70].[NH3:71].[c:54]1([CH3:55])[cH:56][cH:57][c:58]([S:59]([OH:60])(=[O:61])=[O:62])[cH:63][cH:64]1>>[c:2]1([NH:40][c:39]2[c:38]([O:42][CH3:43])[cH:37][c:36]([N:44]3[CH2:45][CH2:46][N:47]([S:50](=[O:51])(=[O:52])[CH3:53])[CH2:48][CH2:49]3)[c:35]([CH3:34])[cH:41]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][c:19]([C:20](=[O:21])[NH:22][c:23]4[c:24]([F:30])[cH:25][cH:26][cH:27][c:28]4[F:29])[cH:31][cH:32][cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1