HRID1571668

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

结构：Cc1nc(-c2cccc(C(F)(F)F)c2)nc(C)c1C(=O)O

HCID62744716

未命名化合物

PRODUCTS

生成物

结构：Cc1nc(-c2cccc(C(F)(F)F)c2)nc(C)c1C(=O)N1CCC(N2CCCC2COC(=O)c2ccccc2)CC1

HCID178432501

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-081b0220132f4acdb1689dbb76d03c46
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[Br:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]([C:7]([N:8]2[CH2:9][CH2:10][CH:11]([N:12]3[CH2:13][CH2:14][CH2:15][CH2:16]3)[CH2:17][CH2:18]2)=[O:19])[c:20]([CH3:21])[cH:22]1.[Br:23][c:24]1[cH:25][c:26]([CH3:27])[c:28]([C:29]([N:30]2[CH2:31][CH2:32][CH:33]([N:34]3[CH2:35][CH2:36][CH2:37][CH:38]3[CH2:39][OH:40])[CH2:41][CH2:42]2)=[O:43])[c:44]([CH3:45])[cH:46]1.[CH3:47][c:48]1[n:49][c:50](-[c:58]2[cH:59][c:60]([C:64]([F:65])([F:66])[F:67])[cH:61][cH:62][cH:63]2)[n:51][c:52]([CH3:57])[c:53]1[C:54](=[O:55])[OH:56].[Cl-:68].[NH:69]1[CH2:70][CH2:71][CH:72]([N:75]2[CH:76]([CH2:80][O:81][C:82]([c:83]3[cH:84][cH:85][cH:86][cH:87][cH:88]3)=[O:89])[CH2:77][CH2:78][CH2:79]2)[CH2:73][CH2:74]1>>[CH3:47][c:48]1[n:49][c:50](-[c:58]2[cH:59][c:60]([C:64]([F:65])([F:66])[F:67])[cH:61][cH:62][cH:63]2)[n:51][c:52]([CH3:57])[c:53]1[C:54](=[O:55])[N:69]1[CH2:70][CH2:71][CH:72]([N:75]2[CH:76]([CH2:80][O:81][C:82]([c:83]3[cH:84][cH:85][cH:86][cH:87][cH:88]3)=[O:89])[CH2:77][CH2:78][CH2:79]2)[CH2:73][CH2:74]1