3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-1.8255 1.3266 1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.2661 -0.6080 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4732 0.2248 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 1.1952 -0.6410 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0471 -0.7234 0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2876 -0.2351 -0.4263 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7473 2.1910 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0996 -2.2538 0.2775 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6788 1.2276 -0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3166 -1.2893 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 2.2936 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4202 0.2674 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8247 -0.1268 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5352 -2.3840 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0920 -3.0311 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0398 1.5835 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3419 -0.7727 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9466 1.5869 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0780 -0.3851 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2255 -0.3022 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2382 3.1637 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 2.0845 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 -2.6591 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8375 -1.7092 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 -0.8848 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 3.2804 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 2.2875 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5038 0.5866 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 0.9431 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6500 -0.7280 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8386 -0.1633 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1391 -1.1093 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5678 0.6131 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5645 -2.1917 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9677 -3.3757 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 -4.0834 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 -2.6338 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1394 -3.0099 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0146 1.4881 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8473 0.9544 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3236 2.6128 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 1.1653 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 42 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1aR,4S,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
4.2 InChl
InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15+/m1/s1
4.3 InChlKey
AYXPYQRXGNDJFU-RWXDJMAFSA-N
4.4 Canonical SMILES
CC1CCC2C1C3C(C3(C)C)CCC2(C)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@]2(C)O
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
