HRID1561474

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID185647

1,1,2-Trifluoroethan-1-ol

C2H3F3O

HCID3826051

未命名化合物

结构：CCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1N

HCID59452722

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(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2c(-c3ccc(OCC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1

HCID59452648

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-04aa43ded56542c5a3fc759154ed1bce
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH3:37][c:38]1[c:39]([N:48]2[CH2:49][CH2:50][N:51]([CH2:54][CH2:55][S:56](=[O:57])(=[O:58])[CH3:59])[CH2:52][CH2:53]2)[cH:40][c:41]([O:45][CH2:46][CH3:47])[c:42]([NH2:44])[cH:43]1.[CH3:71][O-:72].[CH3:80][OH:81].[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.[F:74][CH2:75][C:76]([F:77])([F:78])[OH:79].[Na+:73].[c:60]1([CH3:61])[cH:62][cH:63][c:64]([S:65]([OH:66])(=[O:67])=[O:68])[cH:69][cH:70]1>>[c:2]1([NH:44][c:42]2[c:41]([O:45][CH2:46][CH3:47])[cH:40][c:39]([N:48]3[CH2:49][CH2:50][N:51]([CH2:54][CH2:55][S:56](=[O:57])(=[O:58])[CH3:59])[CH2:52][CH2:53]3)[c:38]([CH3:37])[cH:43]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