HRID667187

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID2773342

[4-(Cyanomethyl)phenyl]boronic acid

C8H8BNO2

结构：CN(CCN1CCN(c2nccnc2Cl)CC1)S(=O)(=O)c1cnn(C)c1

HCID86640203

未命名化合物

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

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：CN(CCN1CCN(c2nccnc2-c2ccc(CC#N)cc2)CC1)S(=O)(=O)c1cnn(C)c1

HCID59252199

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4182c263256644dfa0c596c8c9ef8ec7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[C:33](#[N:34])[CH2:35][c:36]1[cH:37][cH:38][c:39]([B:42]([OH:43])[OH:44])[cH:40][cH:41]1.[C:45](=[O:46])([O-:47])[O-:48].[CH3:27][O:28][CH2:29][CH2:30][O:31][CH3:32].[CH3:51][CH2:52][O:53][C:54](=[O:55])[CH3:56].[Cl:1][c:2]1[c:3]([N:8]2[CH2:9][CH2:10][N:11]([CH2:14][CH2:15][N:16]([S:17](=[O:18])(=[O:19])[c:20]3[cH:21][n:22][n:23]([CH3:25])[cH:24]3)[CH3:26])[CH2:12][CH2:13]2)[n:4][cH:5][cH:6][n:7]1.[K+:49].[K+:50].[OH2:57].[cH:58]1[cH:59][cH:60][c:61]([P:62]([Pd:63]([P:64]([c:65]2[cH:66][cH:67][cH:68][cH:69][cH:70]2)([c:71]2[cH:72][cH:73][cH:74][cH:75][cH:76]2)[c:77]2[cH:78][cH:79][cH:80][cH:81][cH:82]2)([P:83]([c:84]2[cH:85][cH:86][cH:87][cH:88][cH:89]2)([c:90]2[cH:91][cH:92][cH:93][cH:94][cH:95]2)[c:96]2[cH:97][cH:98][cH:99][cH:100][cH:101]2)[P:102]([c:103]2[cH:104][cH:105][cH:106][cH:107][cH:108]2)([c:109]2[cH:110][cH:111][cH:112][cH:113][cH:114]2)[c:115]2[cH:116][cH:117][cH:118][cH:119][cH:120]2)([c:121]2[cH:122][cH:123][cH:124][cH:125][cH:126]2)[c:127]2[cH:128][cH:129][cH:130][cH:131][cH:132]2)[cH:133][cH:134]1>>[ClH:1].[c:2]1(-[c:39]2[cH:38][cH:37][c:36]([CH2:35][C:33]#[N:34])[cH:41][cH:40]2)[c:3]([N:8]2[CH2:9][CH2:10][N:11]([CH2:14][CH2:15][N:16]([S:17](=[O:18])(=[O:19])[c:20]3[cH:21][n:22][n:23]([CH3:25])[cH:24]3)[CH3:26])[CH2:12][CH2:13]2)[n:4][cH:5][cH:6][n:7]1