HRID96544

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9963

3-(Trifluoromethyl)benzoic acid

C8H5F3O2

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c(Cl)cc1F

HCID57505449

未命名化合物

PRODUCTS

生成物

结构：O=C(Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c(Cl)cc1F)c1cccc(C(F)(F)F)c1

HCID57505448

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e6facecb5760447ba9b8a8e6647dec4a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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