HRID2155447

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID223

Ammonia ion (NH4+)

H4N+

结构：CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1

HCID4642098

tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridine-1(2H)-carboxylate

C16H28BNO4

结构：COc1cc(-n2nc(C3=CCN(C(=O)OC(C)(C)C)CC3)c3ncnc(N)c32)ccc1[N+](=O)[O-]

HCID68519649

未命名化合物

结构：Nc1ncnc2c(I)nn(-c3ccc([N+](=O)[O-])cc3)c12

HCID68520441

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CC=C(c2nn(-c3ccc([N+](=O)[O-])cc3)c3c(N)ncnc23)CC1

HCID68519460

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f4e1fe07b8ac421dacadb70963388427
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH3:21][C:22]1([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27][B:28]([C:29]2=[CH:41][CH2:40][N:32]([C:33]([O:34][C:35]([CH3:36])([CH3:37])[CH3:38])=[O:39])[CH2:31][CH2:30]2)[O:42]1.[CH3:78][C:79](=[O:80])[O-:81].[I:1][c:2]1[c:3]2[n:4][cH:5][n:6][c:7]([NH2:8])[c:9]2[n:10](-[c:11]2[cH:12][cH:13][c:14]([N+:15]([O-:16])=[O:17])[cH:18][cH:19]2)[n:20]1.[NH2:43][c:44]1[c:45]2[c:46]([n:47][cH:48][n:49]1)[c:50]([C:64]1=[CH:69][CH2:68][N:67]([C:70](=[O:71])[O:72][C:73]([CH3:74])([CH3:75])[CH3:76])[CH2:66][CH2:65]1)[n:51][n:52]2-[c:53]1[cH:54][c:55]([O:62][CH3:63])[c:56]([N+:59](=[O:60])[O-:61])[cH:57][cH:58]1.[NH4+:77]>>[NH2:43][c:44]1[c:45]2[c:46]([n:47][cH:48][n:49]1)[c:50]([C:64]1=[CH:69][CH2:68][N:67]([C:70](=[O:71])[O:72][C:73]([CH3:74])([CH3:75])[CH3:76])[CH2:66][CH2:65]1)[n:51][n:52]2-[c:53]1[cH:54][cH:55][c:56]([N+:59](=[O:60])[O-:61])[cH:57][cH:58]1