HRID158103

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID2724942

未命名化合物

HCID19744729

Methyl 5-formylpyridine-3-carboxylate

C8H7NO3

结构：Cc1cc2c(cc1C(F)(F)F)NCCCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1

HCID72297395

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1cncc(CN2CCCC(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)c3cc(C)c(C(F)(F)F)cc32)c1

HCID72297468

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bc185c4d95b5443abaf03ea650596ac8
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]([O:2][BH-:3]([O:4][C:5](=[O:6])[CH3:7])[O:8][C:9](=[O:10])[CH3:11])(=[O:12])[CH3:13].[CH3:53][O:54][C:55]([c:56]1[cH:57][n:58][cH:59][c:60]([CH:62]=[O:63])[cH:61]1)=[O:64].[CH3:65][C:66](=[O:67])[OH:68].[CH3:69][C:70]#[N:71].[Cl:72][CH2:73][Cl:74].[F:15][C:16]([c:17]1[cH:18][c:19]([CH2:20][N:21]([CH:22]2[c:23]3[c:24]([cH:29][c:30]([C:34]([F:35])([F:36])[F:37])[c:31]([CH3:33])[cH:32]3)[NH:25][CH2:26][CH2:27][CH2:28]2)[c:38]2[n:39][n:40][n:41]([CH3:43])[n:42]2)[cH:44][c:45]([C:47]([F:48])([F:49])[F:50])[cH:46]1)([F:51])[F:52].[Na+:14]>>[F:15][C:16]([c:17]1[cH:18][c:19]([CH2:20][N:21]([CH:22]2[c:23]3[c:24]([cH:29][c:30]([C:34]([F:35])([F:36])[F:37])[c:31]([CH3:33])[cH:32]3)[N:25]([CH2:62][c:60]3[cH:59][n:58][cH:57][c:56]([C:55]([O:54][CH3:53])=[O:64])[cH:61]3)[CH2:26][CH2:27][CH2:28]2)[c:38]2[n:39][n:40][n:41]([CH3:43])[n:42]2)[cH:44][c:45]([C:47]([F:48])([F:49])[F:50])[cH:46]1)([F:51])[F:52]