HRID100006

反应详情

EQUATION

反应方程式

REACTANTS

反应物

结构：COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C

HCID25015677

Ro 3280

C27H35F2N7O3

HCID86635894

2-(Aminomethyl)tetrafluoropropanoic acid

C4H5F4NO2

PRODUCTS

生成物

结构：COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(C(F)(F)F)C(=O)N2C

HCID25252764

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-afb4d346c0924faebc9de098dff7b81c
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

[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:38][CH3:39])[cH:24][c:25]([C:26](=[O:27])[NH:28][CH:29]5[CH2:30][CH2:31][N:32]([CH3:35])[CH2:33][CH2:34]5)[cH:36][cH:37]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[NH2:40][CH2:41][C:42]([F:43])([C:44]([OH:45])=[O:50])[C:46]([F:47])([F:48])[F:49]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:38][CH3:39])[cH:24][c:25]([C:26](=[O:27])[NH:28][CH:29]5[CH2:30][CH2:31][N:32]([CH3:35])[CH2:33][CH2:34]5)[cH:36][cH:37]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([C:46]([F:47])([F:48])[F:49])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1