HRID163265

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID1049

Pyridine

C5H5N

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

结构：CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C

HCID124335

Benzotriazol-1-yloxy-tris(dimethylamino)phosphonium

C12H22N6OP+

HCID166653

Hydride

H-

HCID23656428

2-Nitro-5-(thiophen-2-yl)aniline

C10H8N2O2S

结构：CC(C)(C)OC(=O)N1CC=C(c2ccc(C(=O)O)s2)CC1

HCID59736760

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CC=C(c2ccc(C(=O)Nc3cc(-c4cccs4)ccc3[N+](=O)[O-])s2)CC1

HCID59736975

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1317192e5d3849479cfe68824291d9b8
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([c:14]2[cH:15][cH:16][c:17]([C:19](=[O:20])[OH:21])[s:18]2)=[CH:12][CH2:13]1.[CH3:72][CH2:73][O:74][C:75](=[O:76])[CH3:77].[H-:64].[N+:22](=[O:23])([O-:24])[c:25]1[c:26]([NH2:36])[cH:27][c:28](-[c:31]2[s:32][cH:33][cH:34][cH:35]2)[cH:29][cH:30]1.[Na+:65].[P-:37]([F:38])([F:39])([F:40])([F:41])([F:42])[F:43].[cH:66]1[cH:67][cH:68][n:69][cH:70][cH:71]1.[n:44]1([O:45][P+:46]([N:47]([CH3:48])[CH3:49])([N:50]([CH3:51])[CH3:52])[N:53]([CH3:54])[CH3:55])[c:56]2[cH:57][cH:58][cH:59][cH:60][c:61]2[n:62][n:63]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([c:14]2[cH:15][cH:16][c:17]([C:19](=[O:20])[NH:36][c:26]3[c:25]([N+:22](=[O:23])[O-:24])[cH:30][cH:29][c:28](-[c:31]4[s:32][cH:33][cH:34][cH:35]4)[cH:27]3)[s:18]2)=[CH:12][CH2:13]1