3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 0 0 0 0 0 0999 V2000
-9.4773 1.4286 1.1913 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.2832 1.4301 -0.9715 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6920 -2.1207 1.3822 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5858 -1.6062 1.3224 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6495 -2.0383 -0.5244 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4677 -1.8493 0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8628 0.4874 -0.1297 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4773 0.1572 0.4294 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 -0.2831 -2.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1245 -2.0611 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9182 0.0219 -1.9890 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4690 -0.1660 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1358 -0.5566 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2449 1.1587 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2633 -1.1283 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 -0.7418 -1.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7341 0.9361 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2258 -1.3504 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7670 -0.9671 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 0.0033 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -0.8343 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9237 0.1414 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5901 -0.5174 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1546 -0.3924 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1921 1.5026 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 0.4823 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6655 1.0628 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5855 0.9135 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3004 0.9269 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1270 0.0406 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6663 2.2688 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3156 0.4950 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7704 -1.4036 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8548 2.7230 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6794 1.8361 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1602 1.8512 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1866 1.7142 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -0.8326 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 -2.1003 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1727 -1.6946 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 -0.0689 -2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3371 1.5622 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9572 1.2859 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 -1.0541 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4440 -2.4249 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0065 -2.0246 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3740 -0.4022 -2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0625 0.1614 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9545 -0.8101 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7825 -1.0917 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0201 2.3786 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7017 1.6602 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5466 0.9349 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1144 0.2420 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9813 1.9271 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 2.9742 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9739 -0.1769 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1382 3.7672 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6048 2.1901 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 20 1 0 0 0 0
7 26 1 0 0 0 0
7 28 1 0 0 0 0
8 21 1 0 0 0 0
8 23 2 0 0 0 0
9 11 1 0 0 0 0
9 20 2 0 0 0 0
10 21 2 0 0 0 0
11 26 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
24 27 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 29 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 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
31 56 1 0 0 0 0
32 35 1 0 0 0 0
32 57 1 0 0 0 0
34 35 2 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(3,3-difluorocyclobutyl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
4.2 InChl
InChI=1S/C24H24F5N5O/c1-34-17(15-4-2-3-5-16(15)24(27,28)29)31-32-20(34)22-9-6-21(7-10-22,8-11-22)19-30-18(35-33-19)14-12-23(25,26)13-14/h2-5,14H,6-13H2,1H3
4.3 InChlKey
HKJOIWLYDJCTQR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=NN=C1C23CCC(CC2)(CC3)C4=NOC(=N4)C5CC(C5)(F)F)C6=CC=CC=C6C(F)(F)F
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
