HRID99912

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID1049

Pyridine

C5H5N

HCID9963

3-(Trifluoromethyl)benzoic acid

C8H5F3O2

HCID14284

N,N-Dimethylpyridin-4-amine

C7H10N2

HCID15908

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

C8H17N3

结构：Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)c1

HCID57388051

未命名化合物

PRODUCTS

生成物

结构：O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)c1)c1cccc(C(F)(F)F)c1

HCID58349045

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-49ca621b946d4d238dd1bd2f8a98c29f
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

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