3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-1.3433 -0.8198 0.3796 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6247 0.5704 0.5414 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7888 0.6810 -0.1774 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6531 -0.5398 0.3165 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3886 -1.9856 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5231 -0.8556 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 -1.8769 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5043 0.1264 0.7476 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1878 -0.4920 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5890 1.7556 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1184 -0.9946 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4882 1.9930 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9714 1.5550 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4400 -0.3127 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 0.7394 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 0.8839 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9660 2.0785 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5329 -0.7849 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 -1.5589 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4166 -0.1625 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3953 0.6442 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6225 -0.4771 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 -2.9424 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2075 -2.0370 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2309 -0.5634 2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9624 -1.8611 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5702 -2.7226 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 -2.0080 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5046 0.0247 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7359 1.9064 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1634 2.6892 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3009 -2.0555 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6183 -0.5564 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4121 2.0864 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9753 2.8661 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9039 1.7866 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 2.2765 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5319 1.1229 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4351 -0.2335 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 1.4206 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 0.9800 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 0.9422 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0877 2.1757 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3880 2.9952 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0819 -1.7215 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 -0.8875 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2264 0.0076 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 -2.5774 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 -1.4854 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0254 -1.4297 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3494 0.3243 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2991 -0.5225 -2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 4 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 20 2 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 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
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
4.2 InChl
InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3
4.3 InChlKey
ONVABDHFQKWOSV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C
4.5 lsomeric SMILES
-
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
