HRID2330308

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID19660

Carbonate

CO3-2

HCID21531

Triisopropyl orthoborate

C9H21BO3

HCID28486

Lithium ion

Li+

HCID2773612

tert-butyl N-(4-iodophenyl)carbamate

C11H14INO2

HCID5062348

未命名化合物

HCID59430476

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Br)cc3n2C2CCC2)cc1

HCID59430631

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-61246bbbf635499bb6f001d387eb0ed1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([C:15]#[N:16])[cH:7][n:8]([CH:11]3[CH2:12][CH2:13][CH2:14]3)[c:9]2[cH:10]1.[C:38]([CH3:39])([CH3:40])([CH3:41])[O:42][C:43]([NH:44][c:45]1[cH:46][cH:47][c:48]([I:51])[cH:49][cH:50]1)=[O:52].[CH2:59]1[O:60][CH2:61][CH2:62][CH2:63]1.[CH3:31][CH:32]([N-:33][CH:34]([CH3:35])[CH3:36])[CH3:37].[CH:17]([O:18][B:19]([O:20][CH:21]([CH3:22])[CH3:23])[O:24][CH:25]([CH3:26])[CH3:27])([CH3:28])[CH3:29].[K+:53].[K+:54].[Li+:30].[O-:55][C:56]([O-:57])=[O:58].[O:65]=[CH:66][N:67]([CH3:68])[CH3:69].[OH2:64]>>[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([C:15]#[N:16])[c:7](-[c:48]3[cH:47][cH:46][c:45]([NH:44][C:43]([O:42][C:38]([CH3:39])([CH3:40])[CH3:41])=[O:52])[cH:50][cH:49]3)[n:8]([CH:11]3[CH2:12][CH2:13][CH2:14]3)[c:9]2[cH:10]1