HRID1212020

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID19660

Carbonate

CO3-2

HCID104967

Cesium(1+)

Cs+

2 次

HCID2736434

2-Bromo-5-(trifluoromethyl)pyridine

C6H3BrF3N

结构：CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CC=C(B5OC(C)(C)C(C)(C)O5)CC4)cc3)oc12

HCID59435927

未命名化合物

PRODUCTS

生成物

结构：CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CC=C(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12

HCID25153005

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-659cfa8150aa4ab8a977388fb93fe942
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[Br:40][c:41]1[n:42][cH:43][c:44]([C:47]([F:48])([F:49])[F:50])[cH:45][cH:46]1.[C:1](#[N:2])[c:3]1[cH:4][c:5]([CH:37]([CH3:38])[CH3:39])[c:6]2[c:7]([n:8][c:9](-[c:11]3[cH:12][cH:13][c:14]([C:15](=[O:16])[NH:17][CH2:18][CH:19]4[CH2:20][CH:21]=[C:22]([B:25]5[O:26][C:27]([CH3:28])([CH3:29])[C:30]([CH3:31])([CH3:32])[O:33]5)[CH2:23][CH2:24]4)[cH:34][cH:35]3)[o:10]2)[cH:36]1.[C:51](=[O:52])([O-:53])[O-:54].[Cs+:55].[Cs+:56].[O:57]1[CH2:58][CH2:59][CH2:60][CH2:61]1.[OH2:62]>>[C:1](#[N:2])[c:3]1[cH:4][c:5]([CH:37]([CH3:38])[CH3:39])[c:6]2[c:7]([n:8][c:9](-[c:11]3[cH:12][cH:13][c:14]([C:15](=[O:16])[NH:17][CH2:18][CH:19]4[CH2:20][CH:21]=[C:22]([c:41]5[n:42][cH:43][c:44]([C:47]([F:48])([F:49])[F:50])[cH:45][cH:46]5)[CH2:23][CH2:24]4)[cH:34][cH:35]3)[o:10]2)[cH:36]1