HRID1126065

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID8857

Ethyl acetate

C4H8O2

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID2794761

6-(Piperidin-1-yl)pyridine-3-carboxylic acid

C11H14N2O2

结构：CC(C)CNCc1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1

HCID58531377

未命名化合物

PRODUCTS

生成物

结构：CC(C)CN(Cc1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)C(=O)c1ccc(N2CCCCC2)nc1

HCID58531424

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f5103ee922354de1b5dbd450f392bea8
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

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