HRID1231544

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric acid

C6H8O7

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID23286

Cyclohexanol, 2-amino-

C6H13NO

HCID81531

Diisopropylethylamine

C8H19N

HCID640792

1-Chloro-N,N,2-trimethylpropenylamine

C6H12ClN

结构：O=C(O)c1nc(-c2ccc(Cl)cc2)c(Br)nc1C(F)(F)F

HCID46221084

未命名化合物

PRODUCTS

生成物

结构：O=C(NC1CCCCC1O)c1nc(-c2ccc(Cl)cc2)c(Br)nc1C(F)(F)F

HCID178521984

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5a3914c69c35435ba8d1d45459645232
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

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