HRID313886

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID7479

4-Dimethylaminobenzaldehyde

C9H11NO

HCID7672

Phenyl isocyanate

C7H5NO

HCID498716

未命名化合物

结构：O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NCC1CCNCC1

HCID18426164

未命名化合物

PRODUCTS

生成物

结构：CN(C)c1ccc(CN2CCC(CNC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)CC2)cc1

HCID18426210

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e0ff1187dc984cfc8eed260318b9ead7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[C:25]([BH3-:26])#[N:27].[CH3:29][N:30]([c:31]1[cH:32][cH:33][c:34]([CH:35]=[O:36])[cH:37][cH:38]1)[CH3:39].[CH3:49][C:50]#[N:51].[CH3:52][C:53](=[O:54])[OH:55].[CH3:56][OH:57].[F:1][C:2]([c:3]1[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][C:10](=[O:11])[NH:12][CH2:13][CH:14]2[CH2:15][CH2:16][NH:17][CH2:18][CH2:19]2)[cH:20][cH:21][cH:22]1)([F:23])[F:24].[Na+:28].[O:40]=[C:41]=[N:42][c:43]1[cH:44][cH:45][cH:46][cH:47][cH:48]1>>[F:1][C:2]([c:3]1[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][C:10](=[O:11])[NH:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH2:35][c:34]3[cH:33][cH:32][c:31]([N:30]([CH3:29])[CH3:39])[cH:38][cH:37]3)[CH2:18][CH2:19]2)[cH:20][cH:21][cH:22]1)([F:23])[F:24]