HRID2310335

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID30165

Iodide ion

I-

HCID81531

Diisopropylethylamine

C8H19N

HCID15829159

tert-Butyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate

C13H15ClN2O2

结构：Cc1ccc2c(n1)C(NCCCCN1C(=O)c3ccccc3C1=O)CCC2

HCID69178387

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc2c(n1)C(N(CCCCN1C(=O)c3ccccc3C1=O)Cc1nc3ccccc3n1C(=O)OC(C)(C)C)CCC2

HCID69296760

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6d5ae155b10045ebb483c17ab78c859f
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

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