HRID119563

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID9886

Hexafluorophosphate ion

F6P-

HCID30165

Iodide ion

I-

HCID81531

Diisopropylethylamine

C8H19N

HCID130500

未命名化合物

HCID2756058

Tert-butyl 1,4-diazepane-1-carboxylate

C10H20N2O2

HCID178524539

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCCN(C(=O)c2cc(I)ccn2)CC1

HCID86633425

tert-Butyl 4-[(4-iodopyridin-2-yl)carbonyl]-1,4-diazepane-1-carboxylate

C16H22IN3O3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6d5e5cb680904fe4bffb5d919cfe90e5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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