3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
4.6493 2.2516 0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2955 -0.4166 -1.9547 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7948 0.5107 1.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8134 0.2060 0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1086 -0.5737 -0.1063 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4962 0.0864 0.2397 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4255 -0.4674 -0.3644 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9414 1.6884 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 1.5834 -0.1841 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0103 -2.0777 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2522 2.3424 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5854 0.1621 1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7636 -2.7200 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4880 -1.9552 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6149 -0.5986 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 -0.0700 1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 0.2797 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8507 -0.3449 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5275 -2.5838 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1675 0.3781 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3712 1.5643 -1.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1117 0.0376 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4224 0.7172 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 -0.5365 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2175 -0.4203 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1224 2.2859 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 1.7585 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 1.6783 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 -2.2270 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 -2.6288 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 3.3725 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 2.4455 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 0.6823 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3495 0.6620 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5300 -0.8570 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7044 -3.7642 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8653 -2.7455 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7063 -1.6668 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5968 -0.1512 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9752 0.2126 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 0.5641 2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8351 -1.1053 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6471 1.3283 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 0.2807 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 -1.4043 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5527 -0.2882 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3785 1.9626 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4106 -2.0823 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4815 -3.6504 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9960 -0.8429 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3940 1.9479 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7054 2.3824 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1390 1.2894 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9172 -0.8402 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1989 0.2714 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3921 1.7958 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1301 0.9492 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 47 1 0 0 0 0
2 15 1 0 0 0 0
2 50 1 0 0 0 0
3 23 1 0 0 0 0
3 57 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 17 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 11 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 2 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aS,5R,8aS)-1-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
4.2 InChl
InChI=1S/C20H34O3/c1-14(10-12-21)5-7-16-15(2)6-8-17-19(16,3)11-9-18(23)20(17,4)13-22/h10,16-18,21-23H,2,5-9,11-13H2,1,3-4H3/b14-10+/t16-,17+,18-,19+,20-/m1/s1
4.3 InChlKey
LYPOGFXAKORPQZ-GZGHINKLSA-N
4.4 Canonical SMILES
CC(=CCO)CCC1C(=C)CCC2C1(CCC(C2(C)CO)O)C
4.5 lsomeric SMILES
C/C(=C\CO)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CC[C@H]([C@]2(C)CO)O)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
