3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-2.3359 1.9868 -0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2631 1.4838 0.2103 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7822 0.7326 -1.0067 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6361 -0.4825 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0645 2.1823 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 1.2372 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 -1.7555 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 1.7566 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4429 -0.1443 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8947 -1.9958 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 0.8306 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 -1.0018 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4192 -1.6948 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 -1.1029 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0534 0.6331 -1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5765 -2.6653 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 0.7445 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3465 -0.4825 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2379 -0.4864 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0929 3.2602 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4251 2.0777 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8084 0.9703 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6266 2.1405 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1816 0.4298 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1776 -1.7302 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4463 -2.6195 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1338 2.3149 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7687 0.7671 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6413 -1.7817 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 -0.3736 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 -1.9707 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 -1.6606 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4547 -0.5524 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 -1.8328 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4040 -0.0523 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9108 1.2389 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 1.3079 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4106 -2.0540 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8984 -2.8234 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 -3.6440 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 17 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 2 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 28 1 0 0 0 0
12 13 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
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3Z,7Z,11R)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
4.2 InChl
InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-/t13-,15-/m1/s1
4.3 InChlKey
QTGAEXCCAPTGLB-SGRRRNBRSA-N
4.4 Canonical SMILES
CC1=CCC(C=CCC2(C(O2)CC1)C)(C)C
4.5 lsomeric SMILES
C/C/1=C/CC(/C=C\C[C@@]2([C@H](O2)CC1)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
