3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-3.2816 0.5066 -0.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1489 -0.7072 0.2768 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9549 0.4759 -0.3829 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2975 -0.5897 -0.2669 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0149 0.7422 -0.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4925 0.4831 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 1.8550 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7545 -2.0647 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2061 1.8486 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3776 -1.5915 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0247 -0.9594 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2307 -2.0044 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1894 -0.6849 1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6089 -0.8933 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 1.1519 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2527 1.0993 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 1.3326 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8969 0.2748 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1943 -0.6898 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7968 2.6140 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 2.1814 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2030 -2.4590 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6291 -2.8217 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 2.8283 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2276 1.7102 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4952 -1.7362 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2226 -2.5769 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0116 -1.2236 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0802 -1.0238 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6826 -2.9934 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3002 -1.7902 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1294 -1.0783 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 0.3190 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 -1.3091 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8744 -1.3005 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4770 -0.9773 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1418 1.9375 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 0.3288 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5343 1.5522 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9366 2.1296 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3335 1.1209 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0875 0.5219 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3326 1.0025 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 1.2660 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6302 2.3927 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 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 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
4.2 InChl
InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1
4.3 InChlKey
YPZUZOLGGMJZJO-LQKXBSAESA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC3(C2CCO3)C)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCO3)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
