HRID155528

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6344

Dichloromethane

CH2Cl2

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

HCID130500

未命名化合物

HCID12084140

1-(3-Bromo-2-fluorophenyl)methanamine

C7H7BrFN

结构：CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)O)c1

HCID57813277

未命名化合物

PRODUCTS

生成物

结构：CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cccc(Br)c2F)c1

HCID57813438

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0b367adba9cf4cb29ae09ec3d3cf2398
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:35][c:36]1[c:37]([F:44])[c:38]([CH2:42][NH2:43])[cH:39][cH:40][cH:41]1.[CH2:1]([CH3:2])[n:3]1[n:4][cH:5][c:6]2[c:7]1[n:8][c:9]([CH2:32][CH3:33])[c:10]([CH2:19][NH:20][C:21](=[O:22])[c:23]1[cH:24][c:25]([C:26](=[O:27])[OH:28])[cH:29][cH:30][cH:31]1)[c:11]2[NH:12][CH:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1.[CH:69]([N:70]([CH:71]([CH3:72])[CH3:73])[CH2:74][CH3:75])([CH3:76])[CH3:77].[Cl:78][CH2:79][Cl:80].[ClH:34].[P-:45]([F:46])([F:47])([F:48])([F:49])([F:50])[F:51].[n:52]1([O:53][C:54]([N:55]([CH3:56])[CH3:57])=[N+:58]([CH3:59])[CH3:60])[c:61]2[cH:62][cH:63][cH:64][cH:65][c:66]2[n:67][n:68]1>>[CH2:1]([CH3:2])[n:3]1[n:4][cH:5][c:6]2[c:7]1[n:8][c:9]([CH2:32][CH3:33])[c:10]([CH2:19][NH:20][C:21](=[O:22])[c:23]1[cH:24][c:25]([C:26](=[O:27])[NH:43][CH2:42][c:38]3[c:37]([F:44])[c:36]([Br:35])[cH:41][cH:40][cH:39]3)[cH:29][cH:30][cH:31]1)[c:11]2[NH:12][CH:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1