3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-3.4877 -1.6193 0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4725 0.9503 0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 1.5487 1.6313 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8751 0.7732 -0.3692 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2167 -0.6504 -0.4911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3048 -0.7655 -0.0370 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1057 0.4257 -0.6663 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9421 1.8817 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 1.0383 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4743 1.7869 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 0.0555 1.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1323 -1.7749 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2128 0.8214 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6653 0.3712 -0.4755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8851 -2.1178 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0234 -1.3677 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2293 0.2722 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4339 -0.7981 1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 -1.0829 -0.5553 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2477 -2.0154 -1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3288 1.1881 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1244 1.0248 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5180 0.0541 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1750 -0.8406 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9500 0.3205 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3554 2.8684 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 1.8419 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6873 0.8903 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7750 2.0706 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4030 1.9634 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0588 2.6103 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2364 0.2959 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 -2.0993 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5645 -2.6722 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4794 1.8548 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 0.2348 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9608 -2.8499 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1990 -2.5729 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4538 -1.4491 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 -2.0848 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4522 -1.0181 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 -1.5822 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 0.1444 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1689 -1.1084 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 -1.6763 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 -3.0234 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0125 0.8251 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0809 2.2529 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4232 1.1226 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1975 -0.3284 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9152 0.2529 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2983 -1.1970 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7903 1.3681 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 52 1 0 0 0 0
2 22 1 0 0 0 0
2 53 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 23 2 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5S,6R,9S,10R,13R)-6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H30O3/c1-12-10-20-9-6-14-18(2,15(20)5-4-13(12)11-20)8-7-16(21)19(14,3)17(22)23/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16-,18-,19+,20-/m1/s1
4.3 InChlKey
KCJVDDSMQGJVAF-AZFOIECZSA-N
4.4 Canonical SMILES
CC12CCC(C(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O)O
4.5 lsomeric SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=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
