HRID2347387

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID9886

Hexafluorophosphate ion

F6P-

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID14284

N,N-Dimethylpyridin-4-amine

C7H10N2

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

(Dimethylamino)-N,N-dimethyl(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy)methaniminium

C10H15N6O+

结构：COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)O)c4)cc23)c1

HCID57763288

3-[[3-(Aminocarbonyl)-4-[(3-methoxyphenyl)amino]-8-methyl-6-quinolinyl]sulfonyl]benzoic acid

C25H21N3O6S

结构：CC(C)(C)OC(=O)N(CCCCC1(c2ccc(N)cc2)SCCS1)CC(O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12

HCID123894855

未命名化合物

PRODUCTS

生成物

结构：COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5ccc(C6(CCCCN(CC(O[Si](C)(C)C(C)(C)C)c7ccc(O)c8[nH]c(=O)ccc78)C(=O)OC(C)(C)C)SCCS6)cc5)c4)cc23)c1

HCID123880167

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b5c56166a89b49c0934dac515076aed0
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

[C:34]([NH2:35])(=[O:36])[c:37]1[cH:38][n:39][c:40]2[c:41]([CH3:68])[cH:42][c:43]([S:56](=[O:57])(=[O:58])[c:59]3[cH:60][c:61]([C:62](=[O:63])[OH:64])[cH:65][cH:66][cH:67]3)[cH:44][c:45]2[c:46]1[NH:47][c:48]1[cH:49][c:50]([O:54][CH3:55])[cH:51][cH:52][cH:53]1.[CH3:115][N:116]([c:117]1[cH:118][cH:119][n:120][cH:121][cH:122]1)[CH3:123].[CH3:124][N:125]1[CH2:126][CH2:127][CH2:128][C:129]1=[O:130].[CH:25]([N:26]([CH2:27][CH3:28])[CH:29]([CH3:30])[CH3:31])([CH3:32])[CH3:33].[NH2:69][c:70]1[cH:71][cH:72][c:73]([C:76]2([CH2:81][CH2:82][CH2:83][CH2:84][N:85]([C:86]([O:87][C:88]([CH3:89])([CH3:90])[CH3:91])=[O:92])[CH2:93][CH:94]([c:95]3[c:96]4[cH:97][cH:98][c:99](=[O:106])[nH:100][c:101]4[c:102]([OH:105])[cH:103][cH:104]3)[O:107][Si:108]([CH3:109])([CH3:110])[C:111]([CH3:112])([CH3:113])[CH3:114])[S:77][CH2:78][CH2:79][S:80]2)[cH:74][cH:75]1.[P-:1]([F:2])([F:3])([F:4])([F:5])([F:6])[F:7].[n:8]1([O:9][C:10]([N:11]([CH3:12])[CH3:13])=[N+:14]([CH3:15])[CH3:16])[c:17]2[n:18][cH:19][cH:20][cH:21][c:22]2[n:23][n:24]1>>[C:34]([NH2:35])(=[O:36])[c:37]1[cH:38][n:39][c:40]2[c:41]([CH3:68])[cH:42][c:43]([S:56](=[O:57])(=[O:58])[c:59]3[cH:60][c:61]([C:62](=[O:63])[NH:69][c:70]4[cH:71][cH:72][c:73]([C:76]5([CH2:81][CH2:82][CH2:83][CH2:84][N:85]([C:86]([O:87][C:88]([CH3:89])([CH3:90])[CH3:91])=[O:92])[CH2:93][CH:94]([c:95]6[c:96]7[cH:97][cH:98][c:99](=[O:106])[nH:100][c:101]7[c:102]([OH:105])[cH:103][cH:104]6)[O:107][Si:108]([CH3:109])([CH3:110])[C:111]([CH3:112])([CH3:113])[CH3:114])[S:77][CH2:78][CH2:79][S:80]5)[cH:74][cH:75]4)[cH:65][cH:66][cH:67]3)[cH:44][c:45]2[c:46]1[NH:47][c:48]1[cH:49][c:50]([O:54][CH3:55])[cH:51][cH:52][cH:53]1