HRID193799

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(Br)cc2)C1

HCID178452089

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(Br)cc2)C1

HCID89176280

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d53448315c234a02be11a4c9f08d65a9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[F:33][C:34]([c:35]1[cH:36][c:37]([C:38](=[O:39])[OH:40])[cH:41][c:42]([C:44]([F:45])([F:46])[F:47])[cH:43]1)([F:48])[F:49].[NH2:12][CH:13]1[CH:14]([c:26]2[cH:27][cH:28][c:29]([Br: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][cH:28][c:29]([Br: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:38]([c:37]1[cH:36][c:35]([C:34]([F:33])([F:48])[F:49])[cH:43][c:42]([C:44]([F:45])([F:46])[F:47])[cH:41]1)=[O:39]