3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
-5.5706 2.5007 -0.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4331 2.7265 1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9567 2.6123 -0.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0649 2.1634 -1.3223 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3286 0.0407 -0.3163 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0505 -0.0936 0.5971 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0389 -1.3397 -0.5204 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3256 1.0106 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 -0.5289 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3721 -2.0172 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2851 -0.9972 1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 0.6954 -1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3265 -1.8442 1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2939 -2.3037 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4638 0.0408 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5549 1.2650 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 -0.8683 2.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7841 -0.4198 -0.1023 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5738 -2.2063 -2.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4291 -3.1991 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9130 0.5491 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5381 2.2271 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1424 -1.8569 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8902 1.8434 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1331 0.9182 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0013 -1.2062 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6307 0.6437 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8312 1.9730 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 -1.6135 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2841 -0.1895 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5929 -3.0848 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3024 -1.5855 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 1.7326 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2178 0.1938 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8597 0.6978 -2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4589 -2.4448 2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 -0.1878 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3929 1.1347 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1305 0.3543 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2973 1.7283 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5553 -1.5075 2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 -1.1943 3.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9793 0.1723 3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -0.3962 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6523 -2.1754 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 -1.3374 -3.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1927 -3.0862 -3.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0930 -3.8753 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 -3.3338 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8635 0.7794 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8820 0.0786 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2644 -1.9490 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 -2.1655 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 -2.5634 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2075 3.1321 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9758 3.4537 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 55 1 0 0 0 0
2 22 2 0 0 0 0
3 24 1 0 0 0 0
3 56 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 22 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid
4.2 InChl
InChI=1S/C20H32O4/c1-13(2)16-9-7-15(4)17(8-6-14(3)12-19(23)24)20(16,5)11-10-18(21)22/h7,14,16-17H,1,6,8-12H2,2-5H3,(H,21,22)(H,23,24)/t14-,16+,17+,20+/m0/s1
4.3 InChlKey
QWRPJDGRCGZWSK-CNVJLJKISA-N
4.4 Canonical SMILES
CC1=CC[C@@H]([C@@]([C@@H]1CC[C@H](C)CC(=O)O)(C)CCC(=O)O)C(=C)C
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
