HRID1558427

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID8028

Tetrahydrofuran

C4H8O

HCID114942

Titanium(4+)

Ti+4

HCID119440

1-Hydroxyethyl radical

C2H5O-

4 次

HCID15087784

tert-Butyl 2-methylpiperazine-1-carboxylate

C10H20N2O2

结构：COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C=O)cnc3Nc3cnc(OC)c(F)c3)n2)cc1

HCID71500362

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(C(=O)OC(C)(C)C)C(C)C4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1

HCID66600041

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-29a740e3f3734f9aa43d7aeed17f2a51
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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