3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-9.4962 -1.6264 0.3539 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1352 1.4733 -1.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2879 -1.4829 -0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1686 0.9055 0.2248 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4375 -0.7110 -0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7859 1.6105 0.2935 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7597 1.5345 -0.9509 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0189 0.2208 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4508 1.3559 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1065 -0.0157 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9861 1.0944 1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6540 -0.2279 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2363 0.7133 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0058 -2.0664 -0.1604 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1250 1.0386 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4592 0.4712 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3013 -2.2560 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2826 -1.1460 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 0.8540 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2249 0.3913 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6753 0.1899 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0695 -0.5583 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4613 1.8305 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1985 -2.3982 -1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5946 -0.2982 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6306 0.3792 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0851 3.2881 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8799 -1.4652 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9638 -0.0188 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2129 -1.8957 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2337 -1.1841 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 -0.6953 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 1.4580 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 2.3158 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1562 0.8376 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4514 -0.8922 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9176 0.2193 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 1.9597 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0637 -0.3532 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5766 -1.1665 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5085 1.4050 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 -0.2976 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2723 -2.7811 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 0.4053 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 2.0592 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7482 -3.2321 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0797 -2.2433 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5491 -1.1587 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2140 -1.2950 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2774 1.0012 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7124 0.3157 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8291 -1.6596 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2374 -2.4081 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6534 -3.3862 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0247 3.4497 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3345 3.7790 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6368 3.7937 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0990 -2.0282 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7477 0.5388 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4563 -2.7976 1.4636 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 22 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 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 20 2 0 0 0 0
6 23 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 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 17 1 0 0 0 0
14 24 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 21 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
23 27 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 31 2 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
30 60 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]-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
4.2 InChl
InChI=1S/C24H29FN4O2/c1-15-4-3-5-22-26-16(2)19(24(30)29(15)22)10-13-28-11-8-17(9-12-28)23-20-7-6-18(25)14-21(20)31-27-23/h6-7,14-15,17H,3-5,8-13H2,1-2H3
4.3 InChlKey
OGYZXUJCZWNPPY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCCC2=NC(=C(C(=O)N12)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
