3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 59 0 1 0 0 0 0 0999 V2000
3.4142 2.6375 0.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1061 3.7392 -0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1748 -3.3269 -0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4977 -1.4373 -0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2169 -2.0362 1.2503 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0318 1.6202 -0.3668 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4503 1.3042 0.1315 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2437 2.5786 -0.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2940 3.7199 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 0.8181 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0598 3.1033 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 0.8661 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0272 0.0835 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 0.0876 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4455 -0.9924 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8139 0.0963 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0261 -2.2168 -0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4284 -2.5602 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9410 -0.6868 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4680 -1.4780 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2456 -0.6889 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8845 -1.8526 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9121 -0.7458 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3360 -1.4605 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3010 -1.1719 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 1.4975 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4369 1.1689 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 2.6243 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3826 4.0199 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 4.5832 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7383 -0.2306 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 1.1932 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 0.4396 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7066 1.8995 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 0.0863 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5996 0.5095 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1411 -0.9519 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8428 3.4927 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3615 -1.0031 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1378 1.1369 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6679 -0.3081 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0530 -2.1040 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3903 -2.7446 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7512 -3.5102 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6116 -1.7215 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1192 -0.2637 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 -0.5420 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4771 -1.2779 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1977 -2.7610 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8666 -2.1002 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0815 -1.1501 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5925 0.3404 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5288 -4.1004 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6165 0.1592 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9408 -0.4912 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3112 -1.4047 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6375 -2.0576 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0209 -0.3674 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2109 -1.9338 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 11 2 0 0 0 0
3 17 1 0 0 0 0
3 53 1 0 0 0 0
4 24 1 0 0 0 0
4 59 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 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 2 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 19 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
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
4.2 InChl
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17-,19-/m1/s1
4.3 InChlKey
GMVPRGQOIOIIMI-CHCORRSHSA-N
4.4 Canonical SMILES
CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
4.5 lsomeric SMILES
CCCCC[C@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)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
