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 -0.8195 -0.3797 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6246 0.5707 -0.5412 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7889 0.6811 0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6530 -0.5398 -0.3165 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3888 -1.9854 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5230 -0.8550 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9645 -1.8768 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5043 0.1269 -0.7478 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1879 -0.4921 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5889 1.7559 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1184 -0.9943 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4885 1.9931 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9712 1.5556 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4403 -0.3129 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 0.7395 1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7581 0.8838 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9663 2.0783 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 -0.7862 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9392 -1.5586 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4173 -0.1641 1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 0.6448 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 -0.4770 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 -2.9422 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2077 -2.0369 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2306 -0.5624 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9623 -1.8604 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5699 -2.7225 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8423 -2.0079 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5044 0.0255 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7359 1.9062 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1632 2.6897 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3006 -2.0553 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6186 -0.5558 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9757 2.8662 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 2.0865 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9037 1.7876 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6752 2.2769 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 1.1221 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 1.4211 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4346 -0.2334 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8017 0.9797 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7782 0.9425 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 2.9950 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0878 2.1754 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6178 -0.8887 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2263 0.0057 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0821 -1.7231 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7153 -2.5772 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0252 -1.4297 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6805 -1.4843 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3504 0.3223 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2998 -0.5248 2.6093 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
(1R,4R,9R,10R,13S)-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/t15-,16+,17-,19+,20-/m0/s1
4.3 InChlKey
ONVABDHFQKWOSV-NDLGOLERSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C
4.5 lsomeric SMILES
C[C@@]12CCCC([C@H]1CC[C@@]34[C@H]2CC[C@@H](C3)C(=C)C4)(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
