HRID155557

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID2734385

3-(Trifluoromethoxy)phenylboronic acid

C7H6BF3O3

HCID2736550

2-(1,4-diazepan-1-yl)ethanol

C7H16N2O

HCID11959006

4-bromo-2,6-dimethylbenzoic acid

C9H9BrO2

结构：Cc1cc(Br)cc(C)c1C(=O)N1CCC(N2CCCC2)CC1

HCID66901599

未命名化合物

HCID66901627

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(-c2cccc(OC(F)(F)F)c2)cc(C)c1C(=O)N1CCCN(CCO)CC1

HCID57580538

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5ac9e19cdf7040a989967ac7eb41cef8
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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