HRID2135562

反应详情

EQUATION

反应方程式

REACTANTS

反应物

结构：Nc1c(Cl)cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc1C(F)(F)F

HCID22184601

未命名化合物

结构：Nc1c(Br)cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc1C(F)(F)F

HCID68589920

未命名化合物

结构：COC(=O)C(CC(=O)[O-])Cc1cc(Cl)c(N)c(C(F)(F)F)c1

HCID178500563

未命名化合物

PRODUCTS

生成物

HCID13020473

4-Amino-3-chloro-5-(trifluoromethyl)benzaldehyde

C8H5ClF3NO

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-45d8968a2d604f7088b14fe4b338fd62
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[NH2:1][c:2]1[c:3]([C:4]([F:5])([F:6])[F:7])[cH:8][c:10]([CH2:11][CH:12]([CH2:13][C:14](=[O:15])[N:16]2[CH2:17][CH2:18][CH:19]([N:20]3[CH2:21][CH2:22][c:23]4[cH:24][cH:25][cH:26][cH:27][c:28]4[NH:29][C:30]3=[O:31])[CH2:32][CH2:33]2)[C:34](=[O:9])[OH:35])[cH:36][c:37]1[Br:38].[NH2:39][c:40]1[c:41]([Cl:60])[cH:42][c:43]([CH2:44][CH:45]([CH2:46][C:47]([O-:48])=[O:49])[C:50]([O:51][CH3:52])=[O:53])[cH:54][c:55]1[C:56]([F:57])([F:58])[F:59].[NH2:61][c:62]1[c:63]([C:64]([F:65])([F:66])[F:67])[cH:68][c:69]([CH2:70][CH:71]([CH2:72][C:73](=[O:74])[N:75]2[CH2:76][CH2:77][CH:78]([N:79]3[CH2:80][CH2:81][c:82]4[cH:83][cH:84][cH:85][cH:86][c:87]4[NH:88][C:89]3=[O:90])[CH2:91][CH2:92]2)[C:93]([OH:94])=[O:95])[cH:96][c:97]1[Cl:98]>>[O:9]=[CH:44][c:43]1[cH:42][c:41]([Cl:60])[c:40]([NH2:39])[c:55]([C:56]([F:57])([F:58])[F:59])[cH:54]1