HRID686919

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

HCID8028

Tetrahydrofuran

C4H8O

HCID8058

n-Hexane

C6H14

HCID10329646

Methyl 3-(3-pyridyl)propionate

C9H11NO2

HCID22058659

未命名化合物

HCID178418339

Butyllithium

C4H9Li

PRODUCTS

生成物

结构：CCCCCOc1ccc(Cn2c(C(O)C(Cc3cccnc3)C(=O)OC)cnc2C)c(Cl)c1

HCID22058615

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cb486827fe2b43f195bc142fc0dcdfa5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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