HRID180485

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9967

Ethanone, 1-(3-fluorophenyl)-

C8H7FO

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID66591590

未命名化合物

HCID66591673

未命名化合物

PRODUCTS

生成物

结构：O=C(NCC(=O)N1CCC(Oc2cncc(Cl)c2)CC1)c1cc(-c2cccc(F)c2)on1

HCID57874381

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-557fca34d86746a290a939201d760d69
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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