3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
-4.4692 0.9113 -0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7216 0.3767 0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1433 4.3212 -0.9027 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7889 3.6937 0.8724 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3012 2.3963 -1.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7149 1.6499 1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 -2.7198 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0087 -3.6849 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1667 -3.6664 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 -4.7306 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3352 -4.6522 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2305 -5.5500 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 -1.7315 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2349 -1.8752 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8086 -1.2816 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 -1.5034 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8041 -1.2932 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8186 -1.4901 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8840 -0.3934 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9945 -0.7465 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8795 -0.4050 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 -0.7332 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4195 0.0450 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5781 -0.3614 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1614 2.3044 -0.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5783 1.7963 0.0037 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1156 2.7849 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5878 2.2641 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 2.4960 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2907 2.1477 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3120 2.9823 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8005 2.3428 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3815 2.4900 2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8103 1.8157 -2.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9452 -4.2331 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 -3.1639 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 -3.1420 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 -4.2556 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0874 -4.2343 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9507 -5.4008 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3257 -5.2746 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 -4.1234 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1020 -6.2122 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3470 -6.1937 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4156 -1.5617 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -1.7459 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4086 -1.6062 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3888 -1.7464 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 -0.0558 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4467 -0.4692 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3012 -0.0870 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4467 -0.4570 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 3.8668 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2708 2.3240 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6947 1.8996 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5342 3.3595 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 2.1614 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6079 3.5675 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9745 2.0427 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3075 1.8194 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 3.2396 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3760 1.7937 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5885 1.4166 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2657 2.8495 3.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2533 2.9927 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 0.7251 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7366 2.1759 -3.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7350 2.2177 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8953 4.7339 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5841 4.0208 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 31 1 0 0 0 0
3 69 1 0 0 0 0
4 32 1 0 0 0 0
4 70 1 0 0 0 0
5 31 2 0 0 0 0
6 32 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
17 21 2 0 0 0 0
17 47 1 0 0 0 0
18 22 2 0 0 0 0
18 48 1 0 0 0 0
19 23 2 0 0 0 0
19 49 1 0 0 0 0
20 24 2 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
25 31 1 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
26 32 1 0 0 0 0
27 33 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 34 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[1-[4-(2-carboxybutan-2-yloxy)phenyl]cyclohexyl]phenoxy]-2-methylbutanoic acid
4.2 InChl
InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)
4.3 InChlKey
BMOVQUBVGICXQN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)(C(=O)O)OC1=CC=C(C=C1)C2(CCCCC2)C3=CC=C(C=C3)OC(C)(CC)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
