HRID141025

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID7967

Cyclohexanone

C6H10O

HCID8471

Triethylamine

C6H15N

HCID2724942

未命名化合物

结构：CC(C)CCCC(N)c1nc(-c2cccc(Br)c2)c[nH]1

HCID178443968

未命名化合物

PRODUCTS

生成物

结构：CC(C)CCCC(NC1CCCCC1)c1nc(-c2cccc(Br)c2)c[nH]1

HCID178443965

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4f939b1b67ae46f4819230ef91c2db59
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[Br:1][c:2]1[cH:3][c:4](-[c:8]2[n:9][c:10]([CH:13]([CH2:14][CH2:15][CH2:16][CH:17]([CH3:18])[CH3:19])[NH2:20])[nH:11][cH:12]2)[cH:5][cH:6][cH:7]1.[C:35]([O:36][BH-:37]([O:38][C:39](=[O:40])[CH3:41])[O:42][C:43](=[O:44])[CH3:45])(=[O:46])[CH3:47].[CH3:21][CH2:22][N:23]([CH2:24][CH3:25])[CH2:26][CH3:27].[CH3:49][OH:50].[Na+:48].[O:28]=[C:29]1[CH2:30][CH2:31][CH2:32][CH2:33][CH2:34]1.[OH2:51]>>[Br:1][c:2]1[cH:3][c:4](-[c:8]2[n:9][c:10]([CH:13]([CH2:14][CH2:15][CH2:16][CH:17]([CH3:18])[CH3:19])[NH:20][CH:29]3[CH2:30][CH2:31][CH2:32][CH2:33][CH2:34]3)[nH:11][cH:12]2)[cH:5][cH:6][cH:7]1