HRID1113003

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

HCID22605452

未命名化合物

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：Cn1cc(-c2ccc(C(=O)NCC(=O)N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)cc2)cn1

HCID59559602

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-70b0f85bbc394438a188b3800d3a188a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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