3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-1.3910 2.5241 0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8045 -1.9487 1.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7449 0.9861 -0.8989 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7294 0.4709 -0.4610 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7054 0.5459 0.2134 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4332 -0.9246 -0.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5564 -0.6444 -0.3864 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7782 1.6055 -0.1743 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5068 -2.0961 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8918 -2.0042 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 1.0027 0.1915 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1021 -0.6243 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6664 -0.9691 -1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3977 1.8688 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0457 -1.0344 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0152 0.0817 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6092 0.1649 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 0.4885 1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8650 1.9588 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6513 0.7897 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -1.0619 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8117 -1.5777 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7323 0.3979 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 0.5737 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 -0.5176 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8806 2.2002 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3905 -2.1499 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9608 -3.0489 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8492 -2.2013 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4768 -2.8249 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8677 1.8006 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1962 -1.9238 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3357 -0.8874 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 2.7392 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 1.9725 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 -0.3663 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6286 0.6281 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 -0.5089 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1480 1.1521 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 0.8021 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0077 2.0140 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2863 2.8784 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1345 -2.0540 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -0.3647 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6155 -1.1137 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5455 -2.6254 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9030 -1.5163 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5630 -1.3229 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0874 3.1987 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3891 1.2224 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0156 -0.2335 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 49 1 0 0 0 0
2 15 2 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 23 2 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 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,9R,10S,11R,12R)-11-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
4.2 InChl
InChI=1S/C20H28O3/c1-11-10-20-8-5-13-18(2,3)14(21)6-7-19(13,4)17(20)16(23)12(11)9-15(20)22/h12-13,16-17,23H,1,5-10H2,2-4H3/t12-,13-,16-,17+,19-,20-/m1/s1
4.3 InChlKey
ONJRISGOJDDBNB-GURBOLKESA-N
4.4 Canonical SMILES
CC1(C2CCC34CC(=C)C(CC3=O)C(C4C2(CCC1=O)C)O)C
4.5 lsomeric SMILES
C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2[C@@H]([C@H](CC3=O)C(=C)C4)O)(C)C
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
