HRID2346551

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID679

Dimethyl sulfoxide

C2H6OS

HCID962

Water

H2O

HCID31275

1,4-Dioxane

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID3378190

未命名化合物

HCID72258409

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

2 次

结构：Cc1cccc(-c2cn(CCCN3CC4CC4(c4ccc(C(F)(F)F)cc4)C3)c(=O)[nH]c2=O)n1

HCID178424593

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b7df051a7a664ad3b5823f8e2618869b
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

[CH3:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:9]2[c:10](=[O:16])[nH:11][c:12](=[O:15])[nH:13][cH:14]2)[n:8]1.[CH3:53][S:54]([CH3:55])=[O:56].[CH:37]([N:38]([CH2:39][CH3:40])[CH:41]([CH3:42])[CH3:43])([CH3:44])[CH3:45].[Cl:17][CH2:18][CH2:19][CH2:20][N:21]1[CH2:22][C:23]2([c:27]3[cH:28][cH:29][c:30]([C:33]([F:34])([F:35])[F:36])[cH:31][cH:32]3)[CH2:24][CH:25]2[CH2:26]1.[ClH:1].[ClH:46].[O:47]1[CH2:48][CH2:49][O:50][CH2:51][CH2:52]1.[OH2:57]>>[CH3:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:9]2[c:10](=[O:16])[nH:11][c:12](=[O:15])[n:13]([CH2:18][CH2:19][CH2:20][N:21]3[CH2:22][C:23]4([c:27]5[cH:28][cH:29][c:30]([C:33]([F:34])([F:35])[F:36])[cH:31][cH:32]5)[CH2:24][CH:25]4[CH2:26]3)[cH:14]2)[n:8]1.[ClH:17].[ClH:1]