HRID292109

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID3283

Diethyl Ether

C4H10O

HCID6422

未命名化合物

HCID81531

Diisopropylethylamine

C8H19N

HCID522269

4-Fluoro-3-(trifluoromethyl)benzaldehyde

C8H4F4O

HCID2724942

未命名化合物

HCID59011952

未命名化合物

PRODUCTS

生成物

结构：COc1ncnc2sc(NC(=O)N3CCC(NCc4ccc(F)c(C(F)(F)F)c4)CC3)nc12

HCID86616507

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1fc5ffcdd63645bab7747b7b43d5894c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[C:51]([O:52][BH-:53]([O:54][C:55](=[O:56])[CH3:57])[O:58][C:59](=[O:60])[CH3:61])(=[O:62])[CH3:63].[CH3:65][OH:66].[CH3:67][CH2:68][O:69][CH2:70][CH3:71].[CH3:73][C:74](=[O:75])[OH:76].[CH3:77][c:78]1[cH:79][cH:80][cH:81][cH:82][cH:83]1.[CH3:8][O:9][c:10]1[c:11]2[c:12]([n:13][cH:14][n:15]1)[s:16][c:17]([NH:19][C:20](=[O:21])[N:22]1[CH2:23][CH2:24][CH:25]([NH2:28])[CH2:26][CH2:27]1)[n:18]2.[CH:29]([N:30]([CH2:31][CH3:32])[CH:33]([CH3:34])[CH3:35])([CH3:36])[CH3:37].[F:38][c:39]1[c:40]([C:47]([F:48])([F:49])[F:50])[cH:41][c:42]([CH:43]=[O:44])[cH:45][cH:46]1.[Na+:64].[OH2:72].[OH:1][C:2]([C:3]([F:4])([F:5])[F:6])=[O:7]>>[CH3:8][O:9][c:10]1[c:11]2[c:12]([n:13][cH:14][n:15]1)[s:16][c:17]([NH:19][C:20](=[O:21])[N:22]1[CH2:23][CH2:24][CH:25]([NH:28][CH2:43][c:42]3[cH:41][c:40]([C:47]([F:48])([F:49])[F:50])[c:39]([F:38])[cH:46][cH:45]3)[CH2:26][CH2:27]1)[n:18]2