HRID289758

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

结构：COc1ccc(-c2nc3ccccn3c2-c2ccnc(Cl)n2)cc1C(=O)Nc1c(F)cccc1F

HCID59452590

未命名化合物

HCID59860272

未命名化合物

PRODUCTS

生成物

结构：COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1

HCID59452983

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-627e017491be4029bb87631e85bd29b2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH3:36][O:37][c:38]1[c:39]([NH2:40])[cH:41][cH:42][c:43]([N:45]2[CH2:46][CH2:47][N:48]([S:51](=[O:52])(=[O:53])[CH3:54])[CH2:49][CH2:50]2)[cH:44]1.[CH3:73][OH:74].[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][CH3:35])[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.[Cl:75][CH2:76][Cl:77].[F:66][CH2:67][C:68]([F:69])([F:70])[OH:71].[NH3:72].[c:55]1([CH3:56])[cH:57][cH:58][c:59]([S:60]([OH:61])(=[O:62])=[O:63])[cH:64][cH:65]1>>[c:2]1([NH:40][c:39]2[c:38]([O:37][CH3:36])[cH:44][c:43]([N:45]3[CH2:46][CH2:47][N:48]([S:51](=[O:52])(=[O:53])[CH3:54])[CH2:49][CH2:50]3)[cH:42][cH:41]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][CH3:35])[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