HRID116027

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID84468

Trifluoroacetate

C2F3O2-

HCID2735681

4-butyl-1-isocyanato-2-methylbenzene

C12H15NO

结构：O=C(NCCC[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)Nc1ccccc1

HCID11420915

未命名化合物

PRODUCTS

生成物

HCID84468

Trifluoroacetate

C2F3O2-

结构：CCCCc1ccc(NC(=O)NCCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)c(C)c1

HCID11478784

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0b2a3e7d86b3445caca64d80098aa9ec
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

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