3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-2.1683 3.1105 -1.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0430 4.7490 0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6795 -0.9327 -0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3399 0.2637 0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2351 -3.9706 -0.2861 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 -0.1867 1.2595 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9919 -0.1196 -0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3101 1.1905 -0.4088 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3427 1.5413 0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9545 2.5268 -0.8109 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4896 3.0584 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8817 3.3680 0.4598 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8235 -1.1020 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 1.1087 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 -1.9572 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8475 -1.7341 -1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1682 -3.4140 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -3.1983 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8124 1.5746 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7218 0.2375 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8314 -5.3764 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1270 1.1606 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 0.2871 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3871 -1.4515 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0671 0.8779 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6454 -1.9081 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2897 0.2970 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7779 0.7787 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6961 1.0560 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9788 2.4464 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3941 3.3226 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7339 3.6496 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6466 3.0462 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7913 -1.1129 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1557 0.2969 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7045 -1.9166 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5432 -1.5607 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 -1.2026 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8598 -1.6842 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1475 -3.4787 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -3.9918 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4922 -3.6186 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3438 -3.2517 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 2.5337 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8932 5.2184 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3702 2.2566 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 -0.1624 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7957 -5.5094 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9293 -5.8067 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4831 -5.9629 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6853 1.5132 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5809 -1.3990 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5916 -2.1860 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7668 1.7962 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3232 1.1430 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0093 -2.8450 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 -2.0888 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0962 0.1296 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1309 0.9929 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 44 1 0 0 0 0
2 12 1 0 0 0 0
2 45 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 35 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 20 1 0 0 0 0
6 23 2 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-4-(6-morpholin-4-ylpyridin-3-yl)cyclopentane-1,2-diol
4.2 InChl
InChI=1S/C20H32N4O3/c1-23-6-4-15(5-7-23)22-19-16(12-17(25)20(19)26)14-2-3-18(21-13-14)24-8-10-27-11-9-24/h2-3,13,15-17,19-20,22,25-26H,4-12H2,1H3/t16-,17-,19-,20-/m1/s1
4.3 InChlKey
QKDMDDHUHYFWHO-HNBVOPMISA-N
4.4 Canonical SMILES
CN1CCC(CC1)N[C@@H]2[C@H](C[C@H]([C@H]2O)O)C3=CN=C(C=C3)N4CCOCC4
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
