3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 0 0 0 0 0 0999 V2000
5.9707 -1.8168 0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 -2.8316 -0.4241 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7709 1.2736 0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1272 -0.4373 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 -0.3003 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4953 -0.1250 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 1.0563 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 1.2250 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0570 2.5501 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 2.4329 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2629 1.4022 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6336 1.2792 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6899 -1.8248 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 0.2350 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 0.0868 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7409 -0.9342 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1060 -1.1382 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9930 -2.1328 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9414 0.2705 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 -1.0954 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 -0.4216 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2654 -0.1175 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 -0.9149 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1078 1.8513 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6247 1.0703 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2924 1.3610 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5103 2.0334 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 3.3448 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9246 2.8854 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8282 3.4178 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2793 2.2058 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3935 1.6755 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 0.4179 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1385 2.2525 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5027 0.9996 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 -0.7330 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6477 0.5271 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3731 1.0570 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7177 -0.2278 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2179 -1.8977 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8899 -0.6092 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6284 -0.1758 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9623 -1.4837 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3573 -2.7181 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5189 -3.1183 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1904 -1.7990 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9525 -2.2389 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 44 1 0 0 0 0
2 13 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-nonylpiperidine-4-carboxylic acid
4.2 InChl
InChI=1S/C15H29NO2/c1-2-3-4-5-6-7-8-11-16-12-9-14(10-13-16)15(17)18/h14H,2-13H2,1H3,(H,17,18)
4.3 InChlKey
COYJNOAKICGPDS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCN1CCC(CC1)C(=O)O
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
