3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
4.6385 -2.4190 0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7989 1.8446 -2.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8016 -0.5684 -1.7816 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1878 0.1164 0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0950 -1.0926 0.1702 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3218 0.6822 -1.4051 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3875 -0.3207 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2108 -2.3049 0.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3019 2.0398 -0.7649 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5001 -2.7828 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 2.8262 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 -2.0460 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1829 2.4247 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 -2.2558 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0862 3.2719 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1684 -1.5160 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9540 2.8380 1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2632 -1.7307 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5765 -1.0159 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 3.6565 1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6221 -1.1707 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9291 -0.4769 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1534 -0.5074 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3946 0.2351 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3524 0.1852 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 -0.9917 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7298 -2.5900 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0126 2.2696 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3071 -3.8576 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1460 -2.6617 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4617 2.7119 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3070 3.8895 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3830 -0.9730 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7680 -2.3958 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9151 1.3644 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 2.5264 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 -1.9126 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0545 -3.3281 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6604 3.1794 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 4.3291 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5595 -1.8230 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 -0.4426 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2150 1.7786 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3930 2.9504 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4556 -2.8054 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 -1.3781 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 0.0509 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 -1.4090 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0101 4.7207 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8368 3.3314 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8339 3.5362 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8359 -2.2337 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2312 -0.7465 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6479 -0.1115 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 22 1 0 0 0 0
3 54 1 0 0 0 0
4 22 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoic acid
4.2 InChl
InChI=1S/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)
4.3 InChlKey
LAIUZQCFIABNDP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC1C(O1)CC2C(O2)CCCCCCCC(=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
