3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 62 0 1 0 0 0 0 0999 V2000
4.6643 3.0242 0.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2230 4.1975 -0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1290 -3.1355 2.2179 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4048 -0.5976 -0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2004 -0.9304 1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 2.0043 -0.3282 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6481 1.7174 0.2648 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5125 2.8781 -0.2455 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6132 4.1064 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 1.3894 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2363 3.5190 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 0.3774 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 1.3618 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3253 0.7761 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 -0.5786 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1964 -3.1269 0.7887 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0646 -1.9250 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6537 0.7175 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 -2.9405 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8038 -4.4625 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 -2.8729 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8354 0.1189 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 -2.6031 -1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1183 0.0353 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1348 -2.5018 -3.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2636 -0.5486 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2234 1.6931 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 1.7780 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8277 2.7229 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6907 4.5827 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 4.8329 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3777 0.3601 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 1.9455 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2861 0.1849 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0367 0.7611 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4550 2.3694 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0575 -0.2371 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4632 1.3740 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4265 -0.3886 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 -2.0134 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2566 -1.9653 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1391 3.8154 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5030 0.1345 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9213 1.7326 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2968 -2.0531 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 -3.7751 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7752 -4.6230 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9542 -4.5116 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1652 -5.2993 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0090 -3.8177 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3075 -2.0816 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0167 0.7192 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5627 -0.8852 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0354 -3.2162 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 -3.4062 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 -1.6689 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9534 -0.5989 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4091 1.0379 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7544 -1.6827 -3.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 -3.4308 -3.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9003 -2.3113 -3.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1533 -0.9729 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 54 1 0 0 0 0
4 26 1 0 0 0 0
4 62 1 0 0 0 0
5 26 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 27 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 15 2 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 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
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 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 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 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
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 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)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
4.2 InChl
InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21?/m1/s1
4.3 InChlKey
CNWGPXZGIIOYDL-MKYGPDKMSA-N
4.4 Canonical SMILES
CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
4.5 lsomeric SMILES
CCCCC(C)(C/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
