3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
0.7860 0.0423 -2.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7086 -2.4274 0.6756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 1.9642 -1.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2497 1.0426 1.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2703 -0.9150 1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 0.9296 0.1439 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7742 -0.3348 -0.6124 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7582 -0.6934 -0.2788 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6237 0.6228 -0.4310 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7697 0.6388 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0259 -0.2009 1.3584 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3600 2.1224 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 -1.5188 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0744 1.7673 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1717 0.4175 -0.3334 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5772 -1.5762 0.8347 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8181 0.7045 0.3903 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6910 1.2923 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3183 -1.7351 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 -1.3249 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 -0.6882 -1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8237 -1.9802 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9381 1.7049 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9187 0.0638 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6343 0.0820 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 0.9622 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 0.1252 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0316 1.5663 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 -0.3330 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 2.9406 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3558 2.5326 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 -1.5010 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 -2.4810 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 1.5128 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6728 2.6758 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9612 -2.0438 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2442 1.5373 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8089 -2.6983 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1107 -1.4026 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8742 -1.7926 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1835 -2.1319 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7883 -0.6043 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6884 -0.9188 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5209 -0.3174 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1261 -2.6508 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0723 -2.5148 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 0.1456 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0194 1.5205 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7881 2.5251 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6396 2.0652 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4706 0.8317 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6321 -0.4589 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5366 -0.6382 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3854 -3.2901 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 0.8413 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 47 1 0 0 0 0
2 16 1 0 0 0 0
2 54 1 0 0 0 0
3 18 2 0 0 0 0
4 25 1 0 0 0 0
4 55 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 26 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 16 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
17 37 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,9R,10R,12R,13R,14R)-10,12-dihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H30O5/c1-11-12-9-19(15(11)22)8-5-14-17(2,16(23)24)6-4-7-18(14,3)20(19,25)10-13(12)21/h11-14,21,25H,4-10H2,1-3H3,(H,23,24)/t11-,12-,13-,14-,17-,18-,19+,20-/m1/s1
4.3 InChlKey
IZIVAPRKBMMUKE-NBVFGAQYSA-N
4.4 Canonical SMILES
CC1C2CC3(C1=O)CCC4C(CCCC4(C3(CC2O)O)C)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]2C[C@]3(C1=O)CC[C@@H]4[C@](CCC[C@]4([C@@]3(C[C@H]2O)O)C)(C)C(=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
