3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
9.1912 -1.7833 0.1494 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9523 1.6240 -0.8664 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 -1.6400 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 1.0186 0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5809 -0.9340 -0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5766 1.7000 -0.6866 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9808 1.3684 0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7915 0.2812 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8840 0.2594 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 1.2730 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4228 0.0153 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7618 0.9922 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 0.8058 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2410 0.5438 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2894 0.8902 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7445 0.6692 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3374 -0.3053 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1085 -2.2907 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4615 -2.5340 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3969 0.1440 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4041 -1.4136 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8599 -0.1049 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 -0.7450 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6495 1.6171 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4036 0.4267 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5750 -1.5810 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2881 3.0703 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7228 -0.0170 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8926 -2.0600 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9450 -1.2906 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 -0.7190 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 -0.5248 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9613 1.2098 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3399 2.3036 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8171 1.2110 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1104 0.0665 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3063 -1.0019 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 0.0242 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4057 1.7618 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7950 1.5760 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6082 -0.1661 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1400 1.8622 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0087 0.1567 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3801 -3.0122 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1716 -2.4610 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3577 -2.5743 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8607 -3.5008 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4029 -1.5978 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5024 -1.3656 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9568 -0.0793 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4543 0.7301 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7692 -2.1901 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 3.2609 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6913 3.4531 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7206 3.6571 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5313 0.5857 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0992 -3.0462 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 6 1 0 0 0 0
2 25 1 0 0 0 0
3 23 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 14 2 0 0 0 0
7 20 2 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 23 1 0 0 0 0
16 24 2 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 30 2 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 57 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]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
4.2 InChl
InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
4.3 InChlKey
RAPZEAPATHNIPO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N2CCCCC2=N1)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
