HRID154497

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID5437

Thiazolidinedione

C3H3NO2S

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

结构：COC(=O)C1CCC(C(=O)N2CCN(c3ccc(C(=O)Nc4cccc(C(C)(C)C)c4)cn3)CC2)CC1

HCID59318085

未命名化合物

结构：CC(C)(C)c1cccc(NC(=O)c2ccc(N3CCNCC3)nc2)c1

HCID59318114

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)c1cccc(NC(=O)c2ccc(N3CCN(C(=O)CC4SC(=O)NC4=O)CC3)nc2)c1

HCID59318140

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1b03f792ca084b53a29fb7e5fffbcd0a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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