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
4.1830 0.4948 1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9064 2.1815 1.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9363 -1.0955 -0.4472 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5604 -0.7033 -0.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8362 -0.5702 0.3233 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3212 0.6440 -0.6194 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6760 0.4869 -0.4861 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5279 -1.7765 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4189 1.7403 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9494 1.8487 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9493 -1.2033 0.3338 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2051 0.5855 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5166 0.3899 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 -1.9329 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0069 1.0628 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8887 -0.0166 1.3129 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3948 -0.7060 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6552 -0.1996 1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0171 -1.8781 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8047 -0.8277 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 1.3038 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5439 1.3591 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4593 -1.1878 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 -1.0639 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6574 0.1187 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5494 -2.6402 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1893 -2.1688 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 1.5393 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 2.7171 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8380 2.2672 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 2.5833 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6329 -1.9718 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1088 1.3069 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1460 0.0957 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0456 -2.6968 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5673 -2.2807 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 -0.3307 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 -0.8730 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2856 0.8159 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 -0.2773 2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0974 -1.6836 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4856 -2.8523 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6247 2.3475 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7535 0.7970 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0221 1.3158 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2221 0.8480 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1093 2.3634 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6301 1.4783 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0717 -1.9760 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7382 -0.8011 -2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 1.1929 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 51 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
8 27 1 0 0 0 0
9 10 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 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 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 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 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,9R,10S,12S,13R)-13-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)15(21)6-7-19(13,4)14(20)9-12(11)16(22)17(20)23/h12-14,16,22H,1,5-10H2,2-4H3/t12-,13+,14-,16+,19+,20-/m0/s1
4.3 InChlKey
UQKJSKXVMBIKGF-IAPRJYDESA-N
4.4 Canonical SMILES
CC1(C2CCC34CC(=C)C(CC3C2(CCC1=O)C)C(C4=O)O)C
4.5 lsomeric SMILES
C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3=O)O)C(=C)C4)(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
