HRID136789

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID192794

Methyl beta-alanate

C4H9NO2

结构：c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1

HCID2724700

未命名化合物

结构：CCCCCCC(Oc1ccc(C(=O)O)cc1F)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1

HCID67344002

未命名化合物

PRODUCTS

生成物

结构：CCCCCCC(Oc1ccc(C(=O)NCCC(=O)OC)cc1F)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1

HCID67341715

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f11183dcbe2d42bdb0b69ff120711ada
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

[CH2:76]([N:77]([CH2:78][CH3:79])[CH2:80][CH3:81])[CH3:82].[CH3:69][O:70][C:71]([CH2:72][CH2:73][NH2:74])=[O:75].[CH3:83][N:84]([CH3:85])[CH:86]=[O:87].[CH3:89][CH2:90][O:91][C:92](=[O:93])[CH3:94].[ClH:68].[F:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[cH:8][cH:9][c:10]1[O:11][CH:12]([CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18])[c:19]1[cH:20][n:21][c:22](-[c:25]2[cH:26][cH:27][c:28]([C:31]([F:32])([F:33])[F:34])[cH:29][cH:30]2)[cH:23][cH:24]1.[OH2:88].[P-:35]([F:36])([F:37])([F:38])([F:39])([F:40])[F:41].[n:42]1([O:43][P+:44]([N:45]2[CH2:46][CH2:47][CH2:48][CH2:49]2)([N:50]2[CH2:51][CH2:52][CH2:53][CH2:54]2)[N:55]2[CH2:56][CH2:57][CH2:58][CH2:59]2)[c:60]2[cH:61][cH:62][cH:63][cH:64][c:65]2[n:66][n:67]1>>[F:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[NH:74][CH2:73][CH2:72][C:71]([O:70][CH3:69])=[O:75])[cH:8][cH:9][c:10]1[O:11][CH:12]([CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18])[c:19]1[cH:20][n:21][c:22](-[c:25]2[cH:26][cH:27][c:28]([C:31]([F:32])([F:33])[F:34])[cH:29][cH:30]2)[cH:23][cH:24]1