HRID1234836

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

(Dimethylamino)-N,N-dimethyl(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy)methaniminium

C10H15N6O+

结构：O=C(O)Cc1ccc(-c2cnc3cc(-c4ccncc4)ccn23)cc1F

HCID68543261

未命名化合物

HCID68544870

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)c1cc(CN2CCOCC2)nc(NC(=O)Cc2ccc(-c3cnc4cc(-c5ccncc5)ccn34)cc2F)c1

HCID57863418

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-03ec183296bb4de7b307be8cf184cfa1
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

[C:29]([CH3:30])([CH3:31])([CH3:32])[c:33]1[cH:34][c:35]([NH2:46])[n:36][c:37]([CH2:39][N:40]2[CH2:41][CH2:42][O:43][CH2:44][CH2:45]2)[cH:38]1.[CH3:85][CH2:86][O:87][C:88](=[O:89])[CH3:90].[CH:47]([N:48]([CH:49]([CH3:50])[CH3:51])[CH2:52][CH3:53])([CH3:54])[CH3:55].[ClH:1].[ClH:2].[F:3][c:4]1[c:5]([CH2:25][C:26](=[O:27])[OH:28])[cH:6][cH:7][c:8](-[c:10]2[cH:11][n:12][c:13]3[n:14]2[cH:15][cH:16][c:17](-[c:19]2[cH:20][cH:21][n:22][cH:23][cH:24]2)[cH:18]3)[cH:9]1.[O:80]=[CH:81][N:82]([CH3:83])[CH3:84].[P-:56]([F:57])([F:58])([F:59])([F:60])([F:61])[F:62].[n:63]1([O:64][C:65]([N:66]([CH3:67])[CH3:68])=[N+:69]([CH3:70])[CH3:71])[c:72]2[n:73][cH:74][cH:75][cH:76][c:77]2[n:78][n:79]1>>[F:3][c:4]1[c:5]([CH2:25][C:26](=[O:27])[NH:46][c:35]2[cH:34][c:33]([C:29]([CH3:30])([CH3:31])[CH3:32])[cH:38][c:37]([CH2:39][N:40]3[CH2:41][CH2:42][O:43][CH2:44][CH2:45]3)[n:36]2)[cH:6][cH:7][c:8](-[c:10]2[cH:11][n:12][c:13]3[n:14]2[cH:15][cH:16][c:17](-[c:19]2[cH:20][cH:21][n:22][cH:23][cH:24]2)[cH:18]3)[cH:9]1