HRID102216

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID7342

Ethyl isobutyrate

C6H12O2

HCID7912

Diisopropylamine

C6H15N

HCID7914

Isopropyl ether

C6H14O

HCID8028

Tetrahydrofuran

C4H8O

HCID8058

n-Hexane

C6H14

结构：COc1c(C)c(C)c(OC)c(C(CCCCI)c2ccccc2)c1C

HCID19088084

未命名化合物

HCID178418339

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C(C)(C)CCCCC(c1ccccc1)c1c(C)c(OC)c(C)c(C)c1OC

HCID19088026

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-746f59c8b8ad41ea9e63d279d350dc38
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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