3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-1.9712 -0.3022 -0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7684 1.4023 1.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 0.2908 -0.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2162 -1.1744 -0.3824 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2049 -0.1504 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 0.6450 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5342 0.8910 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0509 -1.6999 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9273 -0.5603 0.6253 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6945 -0.1063 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8754 2.1707 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3948 -2.9887 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8262 0.7125 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8681 0.8699 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0630 -1.8401 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0874 -0.0828 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2883 0.0128 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 1.5835 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2795 0.7907 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 1.1612 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3694 -0.7952 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 -0.4459 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6202 0.3691 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5395 -0.9755 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0736 1.9708 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7655 2.6503 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0491 2.8877 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 -3.2786 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2718 -3.7766 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4481 -0.0519 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3901 1.1189 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5463 1.6834 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 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
13 14 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,5S)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] acetate
4.2 InChl
InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10-,11-,12+/m1/s1
4.3 InChlKey
PBWRFXQNNGSAQG-UTUOFQBUSA-N
4.4 Canonical SMILES
CC(C)C12CC1C(=C)C(C2)OC(=O)C
4.5 lsomeric SMILES
CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)OC(=O)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
