3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
-9.6223 -0.7446 0.2268 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2730 1.0459 -0.4185 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9712 0.5759 1.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2299 -0.3878 -1.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7987 -2.0887 0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 0.1060 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6295 -0.4915 -0.3057 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3527 0.3842 1.6802 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9959 -0.6020 -0.4612 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5108 0.3205 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3902 -0.8628 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9831 0.8547 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8687 -0.4787 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4648 1.2300 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0409 -0.0880 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6268 0.0310 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6671 -0.2506 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0850 0.8715 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0415 -0.6635 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 1.9292 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 -0.3632 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2048 -2.1987 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6197 0.0158 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2897 1.7227 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7742 0.4499 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1861 0.1617 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0870 0.8420 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6497 -0.7974 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9149 -0.3957 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4513 0.5632 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0141 -1.0760 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2319 0.3851 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6182 1.1284 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2466 -1.6961 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0926 -1.2234 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4031 1.7374 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 0.0937 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0584 0.2426 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4532 -1.3804 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 1.5265 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6218 2.0982 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 -0.8859 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -0.4515 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6881 -0.3583 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 2.9143 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 -1.2523 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6220 -2.5838 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8559 -2.7050 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2552 -2.4656 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0553 -0.2716 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6671 -0.2664 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5699 1.1064 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9422 2.5450 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7462 1.5904 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9632 -1.3346 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1353 1.1092 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3541 -1.8214 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3059 0.2200 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7262 0.1858 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0448 1.4077 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 29 1 0 0 0 0
1 32 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 16 2 0 0 0 0
7 17 1 0 0 0 0
8 17 2 0 0 0 0
9 21 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 54 1 0 0 0 0
28 31 2 0 0 0 0
28 55 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
4.2 InChl
InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3
4.3 InChlKey
AYJRTVVIBJSSKN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=NOC(=N1)N2CCC(CC2)COC3=CN=C(C=C3)C4=CC=C(C=C4)S(=O)(=O)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
