HRID2337038

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6422

未命名化合物

HCID76809

N-((1,1-Dimethylethoxy)carbonyl)-beta-alanine

C8H15NO4

HCID81531

Diisopropylethylamine

C8H19N

HCID152842

Bis(2-oxo-3-oxazolidinyl)phosphinic chloride

C6H8ClN2O5P

结构：N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3cc4cc(N)ccc4[nH]3)c2F)c1

HCID59451589

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NCCC(=O)Nc1ccc2[nH]c(C(=O)NCc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)cc2c1

HCID86644885

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9755f5b3848948cbaafad7afee663c8a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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