HRID1212547

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID58670273

未命名化合物

结构：CC1(C(=O)O)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12

HCID59698574

未命名化合物

PRODUCTS

生成物

结构：CC(C)(c1ccc(Br)cc1)c1nc(N)n(C(=O)C2(C)CC3([N+](=O)[O-])c4ccccc4C2c2ccccc23)n1

HCID58670334

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-dd8bdcd0b7464770b9aec8f8468d3356
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[Br:54][c:55]1[cH:56][cH:57][c:58]([C:61]([CH3:62])([CH3:63])[c:64]2[n:65][c:66]([NH2:69])[n:67][nH:68]2)[cH:59][cH:60]1.[CH2:34]([N:35]([CH:36]([CH3:37])[CH3:38])[CH:39]([CH3:40])[CH3:41])[CH3:42].[CH3:1][C:2]1([C:21](=[O:22])[OH:23])[CH:3]2[c:4]3[cH:5][cH:6][cH:7][cH:8][c:9]3[C:10]([N+:18](=[O:19])[O-:20])([c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]32)[CH2:17]1.[CH3:43][CH2:44][N:45]=[C:46]=[N:47][CH2:48][CH2:49][CH2:50][N:51]([CH3:52])[CH3:53].[CH3:70][C:71]#[N:72].[OH:24][n:25]1[c:26]2[cH:27][cH:28][cH:29][cH:30][c:31]2[n:32][n:33]1>>[CH3:1][C:2]1([C:21](=[O:23])[n:67]2[c:66]([NH2:69])[n:65][c:64]([C:61]([c:58]3[cH:57][cH:56][c:55]([Br:54])[cH:60][cH:59]3)([CH3:62])[CH3:63])[n:68]2)[CH:3]2[c:4]3[cH:5][cH:6][cH:7][cH:8][c:9]3[C:10]([N+:18](=[O:19])[O-:20])([c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]32)[CH2:17]1