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
-1.9427 -0.2905 0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7828 1.3885 -1.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 0.2878 0.0385 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1947 -1.1718 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1720 -0.1312 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 0.6361 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5331 0.8752 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0673 -1.7006 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9290 -0.5669 -0.6584 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8826 2.1703 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7013 -0.1200 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 -2.9901 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8072 0.7180 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8141 0.8952 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 -1.8391 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2492 0.0445 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 -0.0568 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2985 0.7660 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3860 1.5819 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4587 1.1293 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3877 -0.8094 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 1.9846 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7810 2.6334 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0626 2.8926 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 -0.4426 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6298 0.3523 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5534 -1.0001 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 -3.2838 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2443 -3.7746 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3054 1.1586 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3926 -0.0237 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4991 1.7059 0.8097 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
[(1R,3S)-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+/m0/s1
4.3 InChlKey
PBWRFXQNNGSAQG-GLXQMMQGSA-N
4.4 Canonical SMILES
CC(C)[C@@]12C[C@@H](C(=C)C1C2)OC(=O)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
