HRID151727

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID81531

Diisopropylethylamine

C8H19N

HCID20132751

Methyl azetidine-3-carboxylate

C5H9NO2

结构：O=[N+]([O-])c1cc(CBr)ccc1-c1nc2ccc(C3(c4ccccc4)CC3)nc2s1

HCID67111843

未命名化合物

PRODUCTS

生成物

结构：COC(=O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)nc4s3)c([N+](=O)[O-])c2)C1

HCID67112881

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5637a32f23db45239e5576bcc0a2c564
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][CH2:2][c:3]1[cH:4][c:5]([N+:27](=[O:28])[O-:29])[c:6](-[c:9]2[s:10][c:11]3[n:12][c:13]([C:18]4([c:21]5[cH:22][cH:23][cH:24][cH:25][cH:26]5)[CH2:19][CH2:20]4)[cH:14][cH:15][c:16]3[n:17]2)[cH:7][cH:8]1.[CH:39]([N:40]([CH2:41][CH3:42])[CH:43]([CH3:44])[CH3:45])([CH3:46])[CH3:47].[ClH:30].[NH:31]1[CH2:32][CH:33]([C:35](=[O:36])[O:37][CH3:38])[CH2:34]1.[Na+:52].[O-:48][C:49]([OH:50])=[O:51].[O:53]=[CH:54][N:55]([CH3:56])[CH3:57]>>[CH2:2]([c:3]1[cH:4][c:5]([N+:27](=[O:28])[O-:29])[c:6](-[c:9]2[s:10][c:11]3[n:12][c:13]([C:18]4([c:21]5[cH:22][cH:23][cH:24][cH:25][cH:26]5)[CH2:19][CH2:20]4)[cH:14][cH:15][c:16]3[n:17]2)[cH:7][cH:8]1)[N:31]1[CH2:32][CH:33]([C:35](=[O:36])[O:37][CH3:38])[CH2:34]1