3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
1.6802 -0.8343 1.5323 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3185 -0.8357 -0.4832 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 2.3183 -1.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2119 -4.4161 -0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9497 -2.8749 1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 2.0601 1.5321 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4901 0.9291 2.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7284 1.3603 1.1180 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7871 0.1409 2.0348 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6498 -0.3537 2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 2.8697 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 0.7848 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 2.2525 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9617 1.9904 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7713 0.9610 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 1.5599 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5105 0.1596 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3145 1.1600 -0.6496 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8997 2.2070 -1.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6487 0.5171 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 0.3734 -2.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6297 1.3946 -2.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9333 -0.8058 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2338 -1.4369 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0299 -2.1611 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5016 -2.7780 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4549 -3.1499 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8095 -3.3924 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3655 2.7592 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6624 1.1300 3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6444 1.0232 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0887 0.4149 3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8448 -0.9080 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8581 -1.0417 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 3.5895 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 3.4539 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2947 -0.1834 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5387 1.5558 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 3.1630 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0635 2.5841 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0639 2.2837 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4704 0.7164 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6022 -1.6206 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5078 0.4584 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2863 3.0064 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6472 0.3529 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4660 1.2259 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 -0.2380 -3.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5786 1.5633 -3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0154 -0.6478 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 -1.4981 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0999 2.0268 -2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1767 -1.5847 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0697 -0.7525 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5937 -2.3589 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 -2.2893 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5426 -2.6412 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6801 -3.4730 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6558 -2.7356 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9807 -4.3509 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7909 -3.5709 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4807 -5.0830 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 43 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 52 1 0 0 0 0
4 27 1 0 0 0 0
4 62 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 17 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 21 2 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
4.2 InChl
InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1
4.3 InChlKey
PAJMKGZZBBTTOY-ZFORQUDYSA-N
4.4 Canonical SMILES
CCCCCC(CCC1C(CC2C1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O
4.5 lsomeric SMILES
CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=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
