3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-9.6854 -1.2615 -0.2050 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1424 1.8578 0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6649 -2.1947 -0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9012 2.1691 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2099 0.5872 -0.2716 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6875 0.6737 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 1.7853 0.5732 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2670 -1.6236 0.4143 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1092 0.1449 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 0.1041 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4314 1.0146 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8006 -0.3066 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 0.5709 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1812 0.2165 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5322 0.5704 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9860 0.2908 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4176 -0.0913 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6202 1.7394 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5579 -0.9944 -0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0780 1.4227 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4021 0.0754 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0794 -0.6511 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7039 -0.1754 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3437 1.0317 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9388 -1.3307 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7017 0.6869 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0569 -1.4495 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1066 -2.5515 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0589 0.3784 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4159 -1.7941 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3965 -0.8953 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 -0.8802 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2316 1.0874 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6644 -0.6016 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 0.9575 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4388 2.0698 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2868 -0.2539 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7785 -1.3516 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9802 -0.4295 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5377 1.2594 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6116 0.9119 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2429 -0.7890 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 1.2962 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 -0.3766 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3413 2.6632 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4672 1.9226 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9399 -1.2012 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2663 1.4054 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7171 2.2003 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2259 0.0929 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4654 -0.1591 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3080 -2.1581 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3505 -3.3520 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 -2.3830 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 -2.9147 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3494 -2.0148 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8112 1.0808 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7118 -2.7766 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 7 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 56 1 0 0 0 0
4 24 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
7 15 2 0 0 0 0
8 22 2 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 24 1 0 0 0 0
17 25 2 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
4.2 InChl
InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
4.3 InChlKey
PMXMIIMHBWHSKN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
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
