HRID315146

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID813

Potassium cation

K+

HCID947

Nitrogen

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID23938

Palladium

2 次

HCID95417

1,5-Diphenyl-1,4-pentadien-3-one

C17H14O

3 次

结构：Cc1ccccc1-c1ccccc1P(C(C)(C)C)C(C)(C)C

HCID2734937

2-(Di-tert-butylphosphino)-2'-methyl-1,1'-biphenyl

C21H29P

HCID18959674

2,2-Dimethylmorpholine

C6H13NO

结构：O=[N+]([O-])c1ccc(Oc2cc3cn(C4CCCCO4)nc3cc2Br)c(F)c1

HCID66767184

6-Bromo-5-(2-fluoro-4-nitrophenoxy)-2-(tetrahydro-2H-pyran-2-yl)-2H-indazole

C18H15BrFN3O4

PRODUCTS

生成物

结构：CC1(C)CN(c2cc3nn(C4CCCCO4)cc3cc2Oc2ccc([N+](=O)[O-])cc2F)CCO1

HCID66766835

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-650440485aa64f9dbb84a807c1bcf324
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[Br:1][c:2]1[c:3]([O:17][c:18]2[c:19]([F:27])[cH:20][c:21]([N+:24](=[O:25])[O-:26])[cH:22][cH:23]2)[cH:4][c:5]2[cH:6][n:7]([CH:11]3[O:12][CH2:13][CH2:14][CH2:15][CH2:16]3)[n:8][c:9]2[cH:10]1.[C:30]([P:31]([C:32]([CH3:33])([CH3:34])[CH3:35])[c:36]1[cH:37][cH:38][cH:39][cH:40][c:41]1-[c:42]1[cH:43][cH:44][cH:45][cH:46][c:47]1[CH3:48])([CH3:49])([CH3:50])[CH3:51].[CH3:120][CH2:121][O:122][C:123]([CH3:124])=[O:125].[CH3:53][C:54]1([CH3:60])[O:55][CH2:56][CH2:57][NH:58][CH2:59]1.[ClH:52].[K+:62].[N:28]#[N:29].[O:102]=[C:103]([CH:104]=[CH:105][c:106]1[cH:107][cH:108][cH:109][cH:110][cH:111]1)[CH:112]=[CH:113][c:114]1[cH:115][cH:116][cH:117][cH:118][cH:119]1.[O:66]=[C:67]([CH:68]=[CH:69][c:70]1[cH:71][cH:72][cH:73][cH:74][cH:75]1)[CH:76]=[CH:77][c:78]1[cH:79][cH:80][cH:81][cH:82][cH:83]1.[O:84]=[C:85]([CH:86]=[CH:87][c:88]1[cH:89][cH:90][cH:91][cH:92][cH:93]1)[CH:94]=[CH:95][c:96]1[cH:97][cH:98][cH:99][cH:100][cH:101]1.[OH-:61].[OH2:63].[Pd:64].[Pd:65]>>[c:2]1([N:58]2[CH2:57][CH2:56][O:55][C:54]([CH3:53])([CH3:60])[CH2:59]2)[c:3]([O:17][c:18]2[c:19]([F:27])[cH:20][c:21]([N+:24](=[O:25])[O-:26])[cH:22][cH:23]2)[cH:4][c:5]2[cH:6][n:7]([CH:11]3[O:12][CH2:13][CH2:14][CH2:15][CH2:16]3)[n:8][c:9]2[cH:10]1