HRID1139612

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID53714660

But-2-en-2-ylboronic acid

C4H9BO2

结构：N#Cc1cc(Br)c2oc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)nc2c1

HCID68743081

未命名化合物

PRODUCTS

生成物

结构：CC=C(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12

HCID68787565

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fe91598d82d24cf99aecbece248b5713
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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