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
1.0252 2.7570 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0902 1.8642 -0.3726 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1497 1.4663 0.4258 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3010 0.6556 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 2.2776 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1708 -0.8758 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2876 1.5299 -1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9161 1.1360 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5319 -1.5162 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9645 -1.2078 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1422 -1.4685 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 0.1487 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1324 -1.8710 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3830 -1.1203 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0867 -1.8135 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3616 -1.9623 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0973 1.4605 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 0.8573 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1999 1.0193 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0776 2.6917 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0571 3.0924 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6471 1.2784 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 2.3871 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9727 0.6871 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6116 1.5725 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1404 0.6499 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 -2.6069 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8022 -1.2957 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3448 -1.1376 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8456 -0.9238 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1216 -0.6787 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8048 -2.2820 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5319 -1.5943 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 0.5317 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 -2.2984 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 -2.8395 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 -1.3396 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9419 -2.2462 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3031 -1.4365 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6044 -2.8742 -0.1234 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 7 1 0 0 0 0
3 4 1 0 0 0 0
3 17 1 0 0 0 0
4 6 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 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 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,4Z,7Z,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
4.2 InChl
InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-/t13-,15-/m1/s1
4.3 InChlKey
RKQDKXOBRXTSFS-SGRRRNBRSA-N
4.4 Canonical SMILES
C/C/1=C/CC[C@@]2([C@H](O2)CC(/C=C\C1)(C)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
