HRID123853

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID962

Water

H2O

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID192794

Methyl beta-alanate

C4H9NO2

结构：Cc1cc(SC(c2ccc(C(=O)O)s2)C(C)C)cc(C)c1-c1ccc(C(F)(F)F)cc1

HCID67485560

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CCNC(=O)c1ccc(C(Sc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)C(C)C)s1

HCID59355979

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-7da31e2f026147f3babfa5bd9beb7b61
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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