HRID2332339

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID679

Dimethyl sulfoxide

C2H6OS

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

2 次

HCID961

Hydroxide

HO-

HCID1048

Pyrazole

C3H4N2

HCID1140

Toluene

C7H8

HCID105144

Palladium(2+)

Pd+2

HCID418807

Tetrahydrothiopyran-4-ylamine

C5H11NS

HCID4574913

未命名化合物

结构：CC1(C)CC(=O)c2c(C(F)F)nn(-c3ccc(C(N)=O)c(Br)c3)c2C1

HCID66952723

未命名化合物

PRODUCTS

生成物

结构：CC1(C)CC(=O)c2c(C(F)F)nn(-c3ccc(C(N)=O)c(NC4CCSCC4)c3)c2C1

HCID44190657

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e11bab156bfb4926939f0f9561e0c43f
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

[Br:1][c:2]1[c:3]([C:4](=[O:5])[NH2:6])[cH:7][cH:8][c:9](-[n:11]2[n:12][c:13]([CH:23]([F:24])[F:25])[c:14]3[c:19]2[CH2:18][C:17]([CH3:20])([CH3:21])[CH2:16][C:15]3=[O:22])[cH:10]1.[CH3:26][C:27]([CH3:28])([O-:29])[CH3:30].[CH3:46][CH2:47][OH:48].[CH3:58][S:59]([CH3:60])=[O:61].[CH3:62][c:63]1[cH:64][cH:65][cH:66][cH:67][cH:68]1.[NH2:32][CH:33]1[CH2:34][CH2:35][S:36][CH2:37][CH2:38]1.[Na+:31].[Na+:45].[O-:50][C:51]([CH3:52])=[O:53].[O-:54][C:55]([CH3:56])=[O:57].[OH-:44].[Pd+2:49].[nH:39]1[cH:40][cH:41][cH:42][n:43]1>>[c:2]1([NH:32][CH:33]2[CH2:34][CH2:35][S:36][CH2:37][CH2:38]2)[c:3]([C:4](=[O:5])[NH2:6])[cH:7][cH:8][c:9](-[n:11]2[n:12][c:13]([CH:23]([F:24])[F:25])[c:14]3[c:19]2[CH2:18][C:17]([CH3:20])([CH3:21])[CH2:16][C:15]3=[O:22])[cH:10]1