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
9.5632 -1.5794 -0.3280 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1907 1.6272 0.8864 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7895 -0.0085 -1.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2042 -1.5258 0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 0.8030 -0.1969 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3508 -0.8743 0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8091 1.6430 0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7724 1.4020 -0.1499 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 0.1706 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4424 1.1829 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 0.0696 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 0.8562 -1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 -0.2167 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2147 0.5460 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5059 0.4906 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0728 1.0001 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5277 0.7517 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8686 -2.2200 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6444 -0.0976 -0.3033 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1810 -2.5370 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1760 -1.4277 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1779 0.1788 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6456 -0.2942 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9948 -0.6582 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4424 1.6738 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6872 0.4705 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9308 -1.5370 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0946 3.1191 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0259 0.0916 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2694 -1.9507 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2958 -1.1497 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0383 -0.8127 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 1.1816 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 2.2011 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2433 1.0013 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5681 -0.7262 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5742 1.6400 -2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 -0.0937 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 -1.2184 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1689 -0.2389 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 -0.5079 -0.7399 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5254 1.1287 -1.3625 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8075 0.4823 1.6170 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8847 2.0588 0.9020 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9872 -2.3011 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1142 -2.9606 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2471 0.7101 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5688 -3.4980 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0234 -2.6281 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1315 -1.6637 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3511 -1.3714 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1457 -2.1698 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 3.2678 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3141 3.7148 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6872 3.5198 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5979 0.9096 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8141 0.7185 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5129 -2.9104 -1.2162 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
M ISO 4 41 2 42 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
9-hydroxy-2-methyl-3-[1,1,2,2-tetradeuterio-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-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/i8D2,12D2
4.3 InChlKey
PMXMIIMHBWHSKN-FJVJJXCISA-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
[2H]C([2H])(C1=C(N=C2C(CCCN2C1=O)O)C)C([2H])([2H])N3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
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
