HRID1228791

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

HCID6422

未命名化合物

HCID15458

tert-Butyl acrylate

C7H12O2

HCID81531

Diisopropylethylamine

C8H19N

结构：CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)nc2)CC1

HCID68812020

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)CCN1CCN(c2ccc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)nc2)CC1

HCID68815693

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1108c93536e64246a25f0be7c1e0882f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[C:1]([O:2][C:3](=[O:4])[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[cH:15][n:16][c:17]([O:20][CH2:21][c:22]3[cH:23][c:24]([C:34]([F:35])([F:36])[F:37])[c:25]([CH:28]4[CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]4)[cH:26][cH:27]3)[cH:18][cH:19]2)[CH2:12][CH2:13]1)([CH3:5])([CH3:6])[CH3:7].[C:45]([CH:46]=[CH2:47])(=[O:48])[O:49][C:50]([CH3:51])([CH3:52])[CH3:53].[CH3:71][OH:72].[CH:54]([N:55]([CH2:56][CH3:57])[CH:58]([CH3:59])[CH3:60])([CH3:61])[CH3:62].[Cl:68][CH2:69][Cl:70].[Na+:67].[O-:63][C:64]([OH:65])=[O:66].[OH:38][C:39]([C:40]([F:41])([F:42])[F:43])=[O:44]>>[N:8]1([CH2:47][CH2:46][C:45](=[O:48])[O:49][C:50]([CH3:51])([CH3:52])[CH3:53])[CH2:9][CH2:10][N:11]([c:14]2[cH:15][n:16][c:17]([O:20][CH2:21][c:22]3[cH:23][c:24]([C:34]([F:35])([F:36])[F:37])[c:25]([CH:28]4[CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]4)[cH:26][cH:27]3)[cH:18][cH:19]2)[CH2:12][CH2:13]1