HRID286523

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID4192171

tert-butyl 3-aminopropanoate

C7H15NO2

结构：CCCCN(CC)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ncn1

HCID86626845

未命名化合物

PRODUCTS

生成物

结构：CCCCN(CC)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(NCCC(=O)OC(C)(C)C)ncn1

HCID86626846

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c9424acbf4ba4d208f69eef5c94e8ca0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[C:43]([CH3:44])([CH3:45])([CH3:46])[O:47][C:48]([CH2:49][CH2:50][NH2:51])=[O:52].[CH2:53]([N:54]([CH:55]([CH3:56])[CH3:57])[CH:58]([CH3:59])[CH3:60])[CH3:61].[CH3:62][CH2:63][O:64][C:65](=[O:66])[CH3:67].[CH3:68][c:69]1[cH:70][cH:71][cH:72][cH:73][cH:74]1.[ClH:42].[F:1][C:2]([c:3]1[cH:4][c:5]([CH2:6][N:7]([c:8]2[n:9][cH:10][n:11][c:12]([Cl:14])[cH:13]2)[CH2:15][c:16]2[c:17]([N:26]([CH2:27][CH3:28])[CH2:29][CH2:30][CH2:31][CH3:32])[cH:18][cH:19][c:20]([C:22]([F:23])([F:24])[F:25])[cH:21]2)[cH:33][c:34]([C:36]([F:37])([F:38])[F:39])[cH:35]1)([F:40])[F:41]>>[F:1][C:2]([c:3]1[cH:4][c:5]([CH2:6][N:7]([c:8]2[n:9][cH:10][n:11][c:12]([NH:51][CH2:50][CH2:49][C:48]([O:47][C:43]([CH3:44])([CH3:45])[CH3:46])=[O:52])[cH:13]2)[CH2:15][c:16]2[c:17]([N:26]([CH2:27][CH3:28])[CH2:29][CH2:30][CH2:31][CH3:32])[cH:18][cH:19][c:20]([C:22]([F:23])([F:24])[F:25])[cH:21]2)[cH:33][c:34]([C:36]([F:37])([F:38])[F:39])[cH:35]1)([F:40])[F:41]