HRID2318746

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

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID69993

4-Methyloxybenzyl chloride

C8H9ClO

结构：CC(C)(C)OC(=O)N1CCN(c2c(C3CC3)cnc3[nH]nc(I)c23)CC1

HCID178452207

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(Cn2nc(I)c3c(N4CCN(C(=O)OC(C)(C)C)CC4)c(C4CC4)cnc32)cc1

HCID68761344

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4259405471654d95a63956b3e4c031c0
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:37](=[O:38])([O-:39])[O-:40].[CH3:43][CH2:44][O:45][C:46]([CH3:47])=[O:48].[CH:11]1([c:14]2[c:15]([N:24]3[CH2:25][CH2:26][N:27]([C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])[CH2:28][CH2:29]3)[c:16]3[c:17]([n:18][cH:19]2)[nH:20][n:21][c:22]3[I:23])[CH2:12][CH2:13]1.[Cl:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([O:9][CH3:10])[cH:7][cH:8]1.[K+:41].[K+:42].[O:49]=[CH:50][N:51]([CH3:52])[CH3:53].[OH2:54]>>[CH2:2]([c:3]1[cH:4][cH:5][c:6]([O:9][CH3:10])[cH:7][cH:8]1)[n:20]1[c:17]2[c:16]([c:15]([N:24]3[CH2:25][CH2:26][N:27]([C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])[CH2:28][CH2:29]3)[c:14]([CH:11]3[CH2:12][CH2:13]3)[cH:19][n:18]2)[c:22]([I:23])[n:21]1