HRID2123392

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

2 次

HCID8028

Tetrahydrofuran

C4H8O

HCID8471

Triethylamine

C6H15N

结构：CCC(C)(C)COC(=O)Oc1ccc([N+](=O)[O-])cc1

HCID67469959

未命名化合物

结构：COc1cc(OCCO)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(OCOC(=O)C(C)(C)C(=O)OCC(C)(C)C)n(-c3ncccn3)n2)c1

HCID86677395

未命名化合物

PRODUCTS

生成物

结构：CCC(C)(C)COC(=O)N=C(N)c1ccc(NC(c2nc(OCOC(=O)C(C)(C)C(=O)OCC(C)(C)C)n(-c3ncccn3)n2)c2cc(OC)cc(OCCO)c2F)cc1

HCID67471175

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4bd7bc6262404f0caf51b4976a8ce3c9
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

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