HRID134103

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID679

Dimethyl sulfoxide

C2H6OS

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID18422385

未命名化合物

HCID21093454

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(CCC2CN(C3=Nc4ccc(F)cc4Nc4sc5ccccc5c43)CCN2)cc1

HCID21093736

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c8c4f05da7d94cb2bc5c4a5e17414e21
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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