HRID1117947

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11

1,2-Dichloroethane

C2H4Cl2

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID82110

o-Toluohydrazide

C8H10N2O

结构：COC(=O)C(C)(C)Cc1cc(C)c(-c2nc3ccc(-c4nnc(-c5ccccc5C)o4)cc3[nH]2)c(C)c1

HCID66966401

未命名化合物

结构：COC(=O)C(C)(C)Cc1cc(C)c(-c2nc3ccc(C(=O)O)cc3[nH]2)c(C)c1

HCID66966766

未命名化合物

PRODUCTS

生成物

结构：Cc1ccccc1-c1nnc(-c2ccc3nc(-c4c(C)cc(CC(C)(C)C(=O)O)cc4C)[nH]c3c2)o1

HCID25235459

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2f230a3ba6034efd9e53e1a345110068
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH2:38]([Cl:39])[CH2:40][Cl:41].[CH3:1][O:2][C:3]([C:4]([CH2:5][c:6]1[cH:7][c:8]([CH3:34])[c:9](-[c:13]2[n:14][c:15]3[c:16]([nH:17]2)[cH:18][c:19](-[c:22]2[o:23][c:24](-[c:27]4[c:28]([CH3:33])[cH:29][cH:30][cH:31][cH:32]4)[n:25][n:26]2)[cH:20][cH:21]3)[c:10]([CH3:12])[cH:11]1)([CH3:35])[CH3:36])=[O:37].[CH3:52][O:53][C:54]([C:55]([CH3:56])([CH3:57])[CH2:58][c:59]1[cH:60][c:61]([CH3:62])[c:63](-[c:64]2[nH:65][c:66]3[cH:67][c:68]([C:69]([OH:70])=[O:71])[cH:72][cH:73][c:74]3[n:75]2)[c:76]([CH3:77])[cH:78]1)=[O:79].[CH3:80][c:81]1[cH:82][cH:83][cH:84][cH:85][c:86]1[C:87]([NH:88][NH2:89])=[O:90].[CH3:96][CH2:97][O:98][C:99]([CH3:100])=[O:101].[O:91]=[CH:92][N:93]([CH3:94])[CH3:95].[OH:42][n:43]1[c:44]2[c:45]([cH:46][cH:47][cH:48][cH:49]2)[n:50][n:51]1>>[O:2]=[C:3]([C:4]([CH2:5][c:6]1[cH:7][c:8]([CH3:34])[c:9](-[c:13]2[n:14][c:15]3[c:16]([nH:17]2)[cH:18][c:19](-[c:22]2[o:23][c:24](-[c:27]4[c:28]([CH3:33])[cH:29][cH:30][cH:31][cH:32]4)[n:25][n:26]2)[cH:20][cH:21]3)[c:10]([CH3:12])[cH:11]1)([CH3:35])[CH3:36])[OH:37]