3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
9.4877 -1.7121 0.2142 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2175 1.6417 -0.8761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1164 -1.7282 -0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2190 0.9884 0.2968 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 1.7051 -0.7060 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2960 -1.0305 -0.2292 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7174 1.2799 0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0649 0.2812 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4919 1.2832 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 0.2293 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0190 0.9908 1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7048 -0.0250 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1935 0.7648 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5135 0.5546 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0166 0.8194 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6180 -0.2786 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4714 0.5869 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6791 0.4574 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8663 -1.5428 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3861 1.5319 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9301 -0.8371 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0032 0.0285 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1355 0.0531 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1893 -2.0068 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2362 -1.2339 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0369 2.9908 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5934 -0.2488 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8036 -2.3229 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0078 -1.5219 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0961 -2.5893 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5148 0.8908 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0192 -0.7120 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0677 1.2427 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5866 2.3089 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 1.1716 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 -0.5622 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6500 1.7674 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9334 0.0302 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 -1.0369 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1771 0.0050 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3349 -0.2005 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5425 1.5425 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8742 1.7843 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7242 0.0758 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0650 -2.1546 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8074 0.6337 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4043 -2.9839 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9634 3.1902 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4546 3.3886 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 3.5585 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1096 -3.1253 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0475 -1.7870 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4775 -3.6024 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5457 0.5530 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1991 1.4057 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5202 1.6113 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 5 1 0 0 0 0
2 18 1 0 0 0 0
3 21 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 14 2 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 20 1 0 0 0 0
7 23 2 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 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 24 2 0 0 0 0
19 45 1 0 0 0 0
20 26 1 0 0 0 0
22 25 2 0 0 0 0
22 46 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 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]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
4.2 InChl
InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3
4.3 InChlKey
ZZQNEJILGNNOEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C
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
