HRID1542010

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID9237

1,4-Diazabicyclo[2.2.2]octane

C6H12N2

HCID31374

Dimethylacetamide

C4H9NO

HCID2775340

METHYL 6-CHLORO-4-(TRIFLUOROMETHYL)NICOTINATE

C8H5ClF3NO2

结构：Cc1cc(C(O)(C(C)c2ccc(O)cc2Cl)C(F)(F)F)cc(C)c1C#N

HCID66697026

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1cnc(Oc2ccc(C(C)C(O)(c3cc(C)c(C#N)c(C)c3)C(F)(F)F)c(Cl)c2)cc1C(F)(F)F

HCID72310122

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ee448ad2b3664ced833b19db2c764f5d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH3:27][O:28][C:29]([c:30]1[cH:31][n:32][c:33]([Cl:40])[cH:34][c:35]1[C:36]([F:37])([F:38])[F:39])=[O:41].[CH3:42][CH2:43][N:44]([CH2:45][CH3:46])[CH2:47][CH3:48].[CH3:57][N:58]([CH3:59])[C:60](=[O:61])[CH3:62].[CH3:63][CH2:64][O:65][C:66]([CH3:67])=[O:68].[Cl:1][c:2]1[c:3]([CH:9]([C:10]([C:11]([F:12])([F:13])[F:14])([OH:15])[c:16]2[cH:17][c:18]([CH3:25])[c:19]([C:20]#[N:21])[c:22]([CH3:24])[cH:23]2)[CH3:26])[cH:4][cH:5][c:6]([OH:8])[cH:7]1.[N:49]12[CH2:50][CH2:51][N:52]([CH2:53][CH2:54]1)[CH2:55][CH2:56]2.[OH2:69]>>[Cl:1][c:2]1[c:3]([CH:9]([C:10]([C:11]([F:12])([F:13])[F:14])([OH:15])[c:16]2[cH:17][c:18]([CH3:25])[c:19]([C:20]#[N:21])[c:22]([CH3:24])[cH:23]2)[CH3:26])[cH:4][cH:5][c:6]([O:8][c:33]2[n:32][cH:31][c:30]([C:29]([O:28][CH3:27])=[O:41])[c:35]([C:36]([F:37])([F:38])[F:39])[cH:34]2)[cH:7]1