HRID149662

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6422

未命名化合物

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID736862

4-(3-thienyl)benzoic acid

C11H8O2S

结构：NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1

HCID59559629

未命名化合物

PRODUCTS

生成物

结构：O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(-c2ccsc2)cc1

HCID59559628

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f18dd2c293704d7b8bb9b954c8d58626
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

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