HRID1132310

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID185363

2-Chloro-4-hydroxybenzaldehyde

C7H5ClO2

结构：O=C(O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1C(F)(F)F

HCID21935758

未命名化合物

HCID22490247

Ethyl-bromoisobutyrate

C6H10BrO2-

HCID67072543

未命名化合物

结构：COC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1C(F)(F)F

HCID76852878

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)C(C)(C)Oc1ccc(CNC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)cc2C(F)(F)F)c(Cl)c1

HCID86597815

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f5efd07537d74a409aafbb1764a7623f
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

[CH2:1]([CH3:2])[O:3][C:4]([C:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][c:11]([Cl:17])[c:12]([CH2:15][NH2:16])[cH:13][cH:14]1)=[O:18].[CH2:29]([CH2:30][C:31]([Br:32])([CH3:33])[C:34]([O-:35])=[O:36])[CH3:37].[CH3:61][O:62][C:63](=[O:64])[c:65]1[c:66]([C:67]([F:68])([F:69])[F:70])[cH:71][c:72](-[c:73]2[cH:74][cH:75][c:76]([C:77]([F:78])([F:79])[F:80])[cH:81][cH:82]2)[n:83][cH:84]1.[Cl:19][c:20]1[cH:21][c:22]([OH:23])[cH:24][cH:25][c:26]1[CH:27]=[O:28].[F:38][C:39]([c:40]1[cH:41][c:42](-[c:49]2[cH:50][cH:51][c:52]([C:55]([F:56])([F:57])[F:58])[cH:53][cH:54]2)[n:43][cH:44][c:45]1[C:46](=[O:47])[OH:48])([F:59])[F:60]>>[CH2:1]([CH3:2])[O:3][C:4]([C:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][c:11]([Cl:17])[c:12]([CH2:15][NH:16][C:46]([c:45]2[c:40]([C:39]([F:38])([F:59])[F:60])[cH:41][c:42](-[c:49]3[cH:50][cH:51][c:52]([C:55]([F:56])([F:57])[F:58])[cH:53][cH:54]3)[n:43][cH:44]2)=[O:47])[cH:13][cH:14]1)=[O:18]