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
-1.9364 -0.7298 -1.2128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0087 3.0674 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0810 -0.0849 -1.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 -0.6113 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4532 -0.4273 -0.5442 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6226 0.6213 0.6706 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1247 0.3848 0.4770 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1423 0.6504 0.3461 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3235 -1.8480 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2745 -1.7452 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 1.9474 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5784 -0.7541 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6479 0.8168 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8077 -2.0567 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4144 1.9896 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4471 -0.5015 0.1440 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7704 -1.5850 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 -0.0066 -2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1461 -0.1345 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9996 1.6197 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5787 -0.9704 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8449 -0.2619 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6993 0.6199 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3592 0.5905 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0339 0.3612 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 -1.7497 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 -2.7675 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8639 -2.5029 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1884 -2.1584 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4832 2.7775 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3906 2.1129 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6499 -0.9549 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4378 -0.4422 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7868 1.2836 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0522 1.5438 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9058 -2.7152 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2798 -2.5936 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2625 -2.5541 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 -1.3630 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4968 0.2428 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1306 -0.8204 -2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 0.8674 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7931 2.3815 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0613 1.3649 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8512 2.0678 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2112 -1.8635 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 -0.2003 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6095 -1.2279 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1882 -0.8448 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6917 0.7365 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4429 1.2416 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 19 1 0 0 0 0
2 15 2 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 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
(1R,2R,5R,7R,10S,11S)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecane-8,16-dione
4.2 InChl
InChI=1S/C20H28O3/c1-5-17(2)9-10-19(4)13(12-17)14(21)11-15-18(3)7-6-8-20(15,19)23-16(18)22/h5,13,15H,1,6-12H2,2-4H3/t13-,15-,17+,18-,19+,20+/m0/s1
4.3 InChlKey
HWECMADGHQKSLK-BWXAORSUSA-N
4.4 Canonical SMILES
CC1(CCC2(C(C1)C(=O)CC3C24CCCC3(C(=O)O4)C)C)C=C
4.5 lsomeric SMILES
C[C@]1(CC[C@@]2([C@@H](C1)C(=O)C[C@@H]3[C@]24CCC[C@@]3(C(=O)O4)C)C)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
