HRID87008

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID2733314

1-Isocyanato-3,5-bis(trifluoromethyl)benzene

C9H3F6NO

结构：CC(C)(C)C1CCC(NCc2ccc(C(O)Cc3nn[nH]n3)cc2)CC1

HCID18768886

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)C1CCC(N(Cc2ccc(C(O)Cc3nn[nH]n3)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1

HCID18768900

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6e54568916b04ec19aab6c2dc7be42b6
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

[C:1]([CH3:2])([CH3:3])([CH3:4])[CH:5]1[CH2:6][CH2:7][CH:8]([NH:11][CH2:12][c:13]2[cH:14][cH:15][c:16]([CH:19]([CH2:20][c:21]3[n:22][n:23][nH:24][n:25]3)[OH:26])[cH:17][cH:18]2)[CH2:9][CH2:10]1.[F:27][C:28]([c:29]1[cH:30][c:31]([N:39]=[C:40]=[O:41])[cH:32][c:33]([C:35]([F:36])([F:37])[F:38])[cH:34]1)([F:42])[F:43]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[CH:5]1[CH2:6][CH2:7][CH:8]([N:11]([CH2:12][c:13]2[cH:14][cH:15][c:16]([CH:19]([CH2:20][c:21]3[n:22][n:23][nH:24][n:25]3)[OH:26])[cH:17][cH:18]2)[C:40]([NH:39][c:31]2[cH:30][c:29]([C:28]([F:27])([F:42])[F:43])[cH:34][c:33]([C:35]([F:36])([F:37])[F:38])[cH:32]2)=[O:41])[CH2:9][CH2:10]1