3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
6.4209 -2.4246 0.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4859 -2.6297 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7120 -0.1153 -0.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4118 0.6968 -0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2371 2.5098 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8274 -0.1926 0.1797 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6686 -0.5559 -0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0938 -2.7655 0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2791 2.1721 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2069 2.4861 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0389 2.6412 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5181 2.9676 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0922 3.6051 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8450 0.7263 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4957 0.4167 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1310 -0.9222 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4347 -1.4836 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 -1.8967 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7396 -1.2981 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7015 -1.1449 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3163 -1.5001 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 0.5399 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 -0.4534 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0273 -1.7925 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0693 0.1942 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6804 -2.1382 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7905 1.9785 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7601 -1.9464 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4142 0.1475 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0612 -2.8698 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4904 1.1994 0.4366 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1592 2.3437 -2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2684 1.5046 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3870 2.8042 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7665 3.2955 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3648 1.6375 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3719 3.1213 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5328 1.8095 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1779 2.1131 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0474 3.6675 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6487 4.5912 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9274 3.7263 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7494 1.1977 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8820 -2.9548 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3170 0.9797 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4157 -3.1881 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6126 2.2327 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 2.6173 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0250 -1.4373 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9148 -1.2873 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4226 -2.8097 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8756 -0.7931 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7302 0.4849 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5338 -2.9178 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8305 -2.6953 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6245 -3.8513 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0563 2.1101 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0334 1.7847 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3945 3.4106 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3307 2.1346 -2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8041 0.6183 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6050 1.8711 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0949 1.3764 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7158 2.6823 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 28 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 23 1 0 0 0 0
3 29 1 0 0 0 0
4 31 1 0 0 0 0
4 63 1 0 0 0 0
5 33 1 0 0 0 0
5 64 1 0 0 0 0
6 14 2 0 0 0 0
6 17 1 0 0 0 0
7 19 2 0 0 0 0
7 21 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 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 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
18 44 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
24 26 2 0 0 0 0
24 30 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 32 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 33 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
33 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-[4-[5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
4.2 InChl
InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1
4.3 InChlKey
KJKKMMMRWISKRF-FQEVSTJZSA-N
4.4 Canonical SMILES
CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC(=C3)OC)C4CCCC4)C)OCC(CO)O
4.5 lsomeric SMILES
CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC(=C3)OC)C4CCCC4)C)OC[C@H](CO)O
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
