3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
2.6471 2.4231 -0.7499 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8770 -2.2307 0.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 -0.2450 -0.9546 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 0.9233 0.2803 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3781 -1.3849 -0.1916 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 1.0579 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 0.2173 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2999 0.9245 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4637 -1.2495 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4064 -0.5183 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0286 0.7727 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0284 -1.3817 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2497 1.5496 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1088 1.2636 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6395 0.2243 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7762 -0.4933 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0458 -0.0970 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1912 0.5878 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6995 -1.6496 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6613 -0.6944 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3070 0.6516 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8240 0.2888 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8350 1.5369 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3112 1.3377 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5179 -1.7961 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1509 -1.7358 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0327 -0.5633 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 -0.9318 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5904 2.6572 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6659 2.3619 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7277 1.8622 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1161 -1.3129 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8723 1.4056 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9734 -2.6855 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7148 -0.9351 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 29 1 0 0 0 0
2 12 2 0 0 0 0
3 11 2 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 2 0 0 0 0
5 17 2 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexan-1-one
4.2 InChl
InChI=1S/C15H15N3O2/c19-12-4-6-15(20,7-5-12)13-3-2-11(10-18-13)14-16-8-1-9-17-14/h1-3,8-10,20H,4-7H2
4.3 InChlKey
SCFKTBHPKNQOBT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1=O)(C2=NC=C(C=C2)C3=NC=CC=N3)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
