HRID111914

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID521441

Benzeneacetic acid, 4-bromo-α-methyl-

C9H9BrO2

结构：CC(C)(C)c1cccc(NC(=O)c2ccc(N3CCNCC3)nc2)c1

HCID59318114

未命名化合物

结构：CC(C)(C)c1cccc(NC(=O)c2ccc(N3CCN(c4ccc(C(=O)O)cc4)CC3)c(F)c2)c1

HCID59318193

未命名化合物

PRODUCTS

生成物

结构：CC(C(=O)O)c1ccc(N2CCN(c3ccc(C(=O)Nc4cccc(C(C)(C)C)c4)cn3)CC2)cc1

HCID67356842

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b09ededcbe6d4bde9dd63aa7fcd92928
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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