3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.8010 -0.5561 -1.7168 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 0.2428 -0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3332 -2.8991 0.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 0.0007 1.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2038 0.1536 -0.5097 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1353 -0.7958 0.7111 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6664 0.4910 -0.7468 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1396 1.2048 -0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3816 -0.8891 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 -1.0813 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9532 0.3541 0.4759 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6824 2.4274 0.5007 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2744 -1.7024 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 1.7395 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0503 2.8571 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 -0.3461 2.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6474 -0.7876 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7293 -1.6188 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3127 3.5886 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2977 0.0676 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4352 -0.0374 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 1.1353 -1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1330 -1.1876 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8940 -2.3614 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 0.7371 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 1.5561 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 -1.7729 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7293 -1.5204 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 0.8247 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 2.1965 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2908 1.5370 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0494 2.1036 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9403 3.1638 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4178 3.7328 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 0.3799 2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4658 -1.2158 2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5032 0.0591 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 0.0782 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 -1.7763 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4547 -0.3903 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3958 -0.1497 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8461 -1.8138 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4353 -1.0328 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1897 -2.5930 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4805 3.9106 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2792 3.3022 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0596 4.4501 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8956 1.3033 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8654 2.0405 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6329 0.9784 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9834 -1.2889 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9854 -3.2830 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 -2.3788 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6498 -2.3884 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 38 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 13 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,4S,7R,10S,11R)-11-hydroxy-4,6,6,10-tetramethyl-5-oxo-2-tricyclo[5.3.1.04,11]undecanyl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H30O4/c1-7-11(2)16(21)24-13-10-19(6)17(22)18(4,5)14-9-8-12(3)15(13)20(14,19)23/h7,12-15,23H,8-10H2,1-6H3/b11-7-/t12-,13+,14+,15-,19+,20+/m0/s1
4.3 InChlKey
MDGMPVBQCKPVIQ-JETVGVLUSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C(=O)C([C@@H]3[C@]2([C@H]1[C@H](CC3)C)O)(C)C)C
4.5 lsomeric SMILES
-
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
