HRID1126064

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6342

Acetonitrile

C2H3N

HCID6422

未命名化合物

HCID8471

Triethylamine

C6H15N

HCID9886

Hexafluorophosphate ion

F6P-

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

HCID124335

Benzotriazol-1-yloxy-tris(dimethylamino)phosphonium

C12H22N6OP+

HCID3028194

Lithium

HCID57418671

未命名化合物

HCID57425537

未命名化合物

PRODUCTS

生成物

结构：COCCN(CC(=O)N(C)C(CN1CCCC1)c1ccc(Br)cc1)c1ccc(Cl)c(Cl)c1

HCID59809653

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-674729b22ea14ae69690c1bb999aae5a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[Br:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([CH2:9][N:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[NH:15][CH3:16])[cH:6][cH:7]1.[C:76](=[O:77])([OH:78])[O-:79].[CH2:35]([N:36]([CH2:37][CH3:38])[CH2:39][CH3:40])[CH3:41].[CH3:87][C:88]#[N:89].[Cl:17][c:18]1[cH:19][c:20]([N:25]([CH2:26][C:27](=[O:28])[OH:29])[CH2:30][CH2:31][O:32][CH3:33])[cH:21][cH:22][c:23]1[Cl:24].[Li:34].[Na+:80].[O:81]=[CH:82][N:83]([CH3:84])[CH3:85].[OH2:86].[OH2:90].[OH:69][C:70]([C:71]([F:72])([F:73])[F:74])=[O:75].[P-:42]([F:43])([F:44])([F:45])([F:46])([F:47])[F:48].[n:49]1([O:50][P+:51]([N:52]([CH3:53])[CH3:54])([N:55]([CH3:56])[CH3:57])[N:58]([CH3:59])[CH3:60])[c:61]2[cH:62][cH:63][cH:64][cH:65][c:66]2[n:67][n:68]1>>[Br:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([CH2:9][N:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[N:15]([CH3:16])[C:27]([CH2:26][N:25]([c:20]2[cH:19][c:18]([Cl:17])[c:23]([Cl:24])[cH:22][cH:21]2)[CH2:30][CH2:31][O:32][CH3:33])=[O:29])[cH:6][cH:7]1