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
-1.7365 0.1764 0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8019 -1.0602 -1.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2855 -0.1176 -0.3840 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2805 1.1612 0.4153 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2825 0.9682 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 -0.2193 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7807 -1.3630 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0122 1.8096 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9443 0.8226 -0.5143 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8163 -2.0946 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 -1.0848 1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3236 3.0921 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6294 -0.7478 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3878 -1.3426 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 1.2635 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 1.5382 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3200 0.8438 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3905 -1.2425 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 0.0490 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9420 -2.0513 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5916 1.2990 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 -1.5022 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0992 -3.0504 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 -2.3001 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2538 -0.4046 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7596 -2.0228 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6525 -0.6889 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2999 3.4860 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3939 3.7700 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9426 -0.5597 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 -1.8445 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1001 -2.0808 0.7808 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
(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
4.3 InChlKey
PBWRFXQNNGSAQG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C12CC1C(=C)C(C2)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
