HRID2125821

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

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

结构：NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1

HCID59559598

未命名化合物

结构：O=C(O)c1cc(-c2ccc3[nH]c(=O)oc3c2)[nH]n1

HCID178524109

未命名化合物

PRODUCTS

生成物

结构：O=C(NCC(=O)N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1)c1cc(-c2ccc3[nH]c(=O)oc3c2)[nH]n1

HCID178523549

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ce734e1f9da14f8988bbe640cccd29a3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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