HRID181028

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID8471

Triethylamine

C6H15N

HCID30165

Iodide ion

I-

HCID2736399

1-Bromo-2,3,5-trifluorobenzene

C6H2BrF3

结构：c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1

HCID178420554

未命名化合物

结构：CC#CN1CCC(CCC(=O)c2ccnc3ccc(OC)cc23)C(C(=O)OC)C1

HCID178456232

未命名化合物

PRODUCTS

生成物

结构：COC(=O)C1CN(CC#Cc2cc(F)cc(F)c2F)CCC1CCC(=O)c1ccnc2ccc(OC)cc12

HCID145706083

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b534e797123144788978b2b6eaa30c2b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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