HRID2319579

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

HCID81531

Diisopropylethylamine

C8H19N

HCID258198

α-Methyl-1-piperazineethanol

C7H16N2O

结构：Cc1cc(Cl)nn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc12

HCID46899500

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(N2CCN(CC(C)O)CC2)nn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc12

HCID67016600

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ba861713a3634d5b831e0cc77a633f3c
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

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