HRID1213631

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6409

2,2,2-Trifluoroethanol

C2H3F3O

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

HCID59452590

未命名化合物

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

HCID59452775

未命名化合物

PRODUCTS

生成物

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

HCID25125160

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9714a137708e41deaa80ac4243788944
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

[CH2:36]([CH3:37])[O:38][c:39]1[c:40]([NH2:41])[cH:42][c:43]([CH3:58])[c:44]([N:46]2[CH2:47][CH2:48][CH:49]([CH2:52][CH2:53][S:54](=[O:55])(=[O:56])[CH3:57])[CH2:50][CH2:51]2)[cH:45]1.[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.[ClH:59].[OH:60][CH2:61][C:62]([F:63])([F:64])[F:65]>>[c:2]1([NH:41][c:40]2[c:39]([O:38][CH2:36][CH3:37])[cH:45][c:44]([N:46]3[CH2:47][CH2:48][CH:49]([CH2:52][CH2:53][S:54](=[O:55])(=[O:56])[CH3:57])[CH2:50][CH2:51]3)[c:43]([CH3:58])[cH:42]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