HRID208673

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-333f88398a334fc68f13033670ef5d43
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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