HRID160792

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID7912

Diisopropylamine

C6H15N

HCID7975

2-Methylpyridine

C6H7N

HCID8028

Tetrahydrofuran

C4H8O

HCID8058

n-Hexane

C6H14

HCID8857

Ethyl acetate

C4H8O2

HCID11472176

未命名化合物

HCID178418339

Butyllithium

C4H9Li

PRODUCTS

生成物

结构：COCN1c2cc(C(=O)Cc3ccccn3)ccc2Sc2nccnc21

HCID18670436

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4bf2800b50234e5b81a60aeabf83fa2f
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

[CH2:8]([Li:9])[CH2:10][CH2:11][CH3:12].[CH3:13][c:14]1[cH:15][cH:16][cH:17][cH:18][n:19]1.[CH3:20][O:21][C:22](=[O:23])[c:24]1[cH:25][cH:26][c:27]2[c:28]([cH:40]1)[N:29]([CH2:37][O:38][CH3:39])[c:30]1[c:31]([n:33][cH:34][cH:35][n:36]1)[S:32]2.[CH3:48][CH2:49][CH2:50][CH2:51][CH2:52][CH3:53].[CH3:54][CH2:55][O:56][C:57](=[O:58])[CH3:59].[CH:1]([NH:2][CH:3]([CH3:4])[CH3:5])([CH3:6])[CH3:7].[Cl-:41].[NH4+:42].[O:43]1[CH2:44][CH2:45][CH2:46][CH2:47]1>>[CH2:13]([c:14]1[cH:15][cH:16][cH:17][cH:18][n:19]1)[C:22](=[O:21])[c:24]1[cH:25][cH:26][c:27]2[c:28]([cH:40]1)[N:29]([CH2:37][O:38][CH3:39])[c:30]1[c:31]([n:33][cH:34][cH:35][n:36]1)[S:32]2