HRID143128

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11334366

Tert-butyl 4-bromobenzoate

C11H13BrO2

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)(C)OC(=O)c1ccc(N2CCN(c3ccc(C(=O)Nc4cccc(C(C)(C)C)c4)cn3)CC2)cc1

HCID59318016

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-88f75539a15b40119fb9eab74f784424
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]([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:26]([CH3:27])([CH3:28])([CH3:29])[O:30][C:31]([c:32]1[cH:33][cH:34][c:35]([Br:38])[cH:36][cH:37]1)=[O:39].[C:40]([c:41]1[cH:42][c:43]([NH:44][C:45]([c:46]2[cH:47][cH:48][c:49]([N:50]3[CH2:51][CH2:52][N:53]([c:54]4[cH:55][cH:56][c:57]([C:58]([OH:59])=[O:60])[cH:61][cH:62]4)[CH2:63][CH2:64]3)[c:65]([F:66])[cH:67]2)=[O:68])[cH:69][cH:70][cH:71]1)([CH3:72])([CH3:73])[CH3:74]>>[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:35]4[cH:34][cH:33][c:32]([C:31]([O:30][C:26]([CH3:27])([CH3:28])[CH3:29])=[O:39])[cH:37][cH:36]4)[CH2:23][CH2:24]3)[cH:17][cH:18]2)=[O:25])[cH:8][cH:9][cH:10]1