HRID87573

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID12889

Benzoic acid, 3,5-bis(trifluoromethyl)-

C9H4F6O2

结构：CC(C)(C)OC(=O)N1CCC(N)C(c2ccc(Cl)c(F)c2)C1

HCID178452092

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccc(Cl)c(F)c2)C1

HCID89176277

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b2cc809bdad74fb5b01c414ff7997bf9
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

[F:34][C:35]([c:36]1[cH:37][c:38]([C:39](=[O:40])[OH:41])[cH:42][c:43]([C:45]([F:46])([F:47])[F:48])[cH:44]1)([F:49])[F:50].[NH2:12][CH:13]1[CH:14]([c:26]2[cH:27][c:28]([F:33])[c:29]([Cl:32])[cH:30][cH:31]2)[CH2:15][N:16]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:17][CH2:18]1.[c:1]1([CH3:2])[cH:3][cH:4][c:5]([S:6]([OH:7])(=[O:8])=[O:9])[cH:10][cH:11]1>>[NH:12]([CH:13]1[CH:14]([c:26]2[cH:27][c:28]([F:33])[c:29]([Cl:32])[cH:30][cH:31]2)[CH2:15][N:16]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:17][CH2:18]1)[C:39]([c:38]1[cH:37][c:36]([C:35]([F:34])([F:49])[F:50])[cH:44][c:43]([C:45]([F:46])([F:47])[F:48])[cH:42]1)=[O:40]