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
1.5961 -0.3708 -0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 0.9307 0.5818 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2622 1.2460 0.5409 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7595 -0.2331 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 0.3875 -1.4010 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4577 1.5462 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2809 1.3500 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7535 0.7523 -0.6946 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2332 -0.7662 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 -0.2919 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 -0.9798 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3584 -2.0090 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 -0.1449 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 -1.4171 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7790 1.9369 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4758 0.2476 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 2.5273 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4921 1.4652 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5648 2.4091 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 0.8665 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2840 1.5128 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6596 0.2388 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7831 0.1539 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6512 -1.3273 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6548 -1.9632 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1088 -1.1628 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -0.4159 2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8628 -2.7819 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 -2.2761 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7977 -1.7896 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 -2.1590 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4969 -1.2233 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 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 6 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 2 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
[(1R,2R,4R)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl] acetate
4.2 InChl
InChI=1S/C12H18O2/c1-7-10-5-9(12(7,3)4)6-11(10)14-8(2)13/h9-11H,1,5-6H2,2-4H3/t9-,10-,11-/m1/s1
4.3 InChlKey
GVZSSHYAFJPRJY-GMTAPVOTSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1C[C@H]2C[C@@H]1C(=C)C2(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
