3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
2.8405 1.0434 1.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5148 -1.4035 0.5462 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8757 2.0594 1.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3261 -0.3931 0.5522 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5585 0.5885 -0.4366 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0120 0.5594 -0.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4678 -0.9257 -0.2376 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4263 0.4079 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3336 0.7108 -0.0002 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2012 -1.4498 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 -1.0775 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6090 -0.7849 -0.3621 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0188 -0.9664 -0.1864 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2013 2.0367 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7831 -1.7550 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7592 2.0895 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6605 1.3208 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6449 -0.2380 -1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5314 1.2627 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 0.4812 -2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4595 -0.2445 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1585 -0.9130 -1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5617 -2.4086 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7353 0.1764 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1524 -1.4025 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0547 1.2900 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9523 -0.1855 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3141 1.0226 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7537 -1.6888 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2821 -2.3871 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9543 -1.8233 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0430 -0.3529 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9356 2.5003 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7902 2.6990 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4807 -2.0433 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4478 -2.7033 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0349 2.8662 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1961 2.3848 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 2.2243 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9034 1.6770 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1889 -0.9480 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4001 0.4877 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 -0.2518 -2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 1.1190 -3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2517 -0.8327 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5437 -0.0800 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4957 -0.4455 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1445 -0.4410 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2919 -1.9656 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 -2.9598 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6580 -2.4140 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2114 -2.9696 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6065 -2.3367 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 53 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 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
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 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
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,5S,6R,8S,11R,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-15-one
4.2 InChl
InChI=1S/C20H30O3/c1-17-7-3-8-20(16(21)23-12-17)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3/t13-,14+,15+,17-,18+,19-,20-/m0/s1
4.3 InChlKey
WAZWEQYFSTXTHA-CXICKFFISA-N
4.4 Canonical SMILES
CC12CCCC3(C1CCC45C3CCC(C4)C(C5)(C)O)C(=O)OC2
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3CC[C@@H](C4)[C@](C5)(C)O)C(=O)OC2
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
