3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
0.0957 -2.4756 0.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 -1.4231 1.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7547 -0.4032 0.0071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2064 -1.8007 -0.2676 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9512 0.3626 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2035 -1.6884 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5235 1.7558 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 -0.4696 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 -2.5777 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7053 1.7393 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9785 0.7078 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2037 -0.9847 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5765 2.9617 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7982 0.1727 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 0.8759 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1444 0.9877 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2810 2.2594 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 0.1527 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 0.4882 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6551 -0.1519 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1750 -1.2491 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5951 -2.7050 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7481 2.4061 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8164 2.1889 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 -3.6295 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 -2.2110 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2022 -2.5961 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8433 0.7043 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 -3.3650 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4503 -1.4618 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0079 3.0992 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9889 3.8508 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4034 2.8962 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 0.6465 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 0.3013 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0616 1.5729 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8858 1.4760 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5322 -0.0028 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1268 2.8949 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3257 2.1841 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9916 2.7672 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 29 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-[(E,2S)-2-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-one
4.2 InChl
InChI=1S/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h5-6,10-11,13,17H,7-9H2,1-4H3/b6-5+/t13-,15+/m1/s1
4.3 InChlKey
PYNUQQKEADPDEB-XPHWWTOTSA-N
4.4 Canonical SMILES
CC1=CC(=O)[C@@H](CC1)[C@](C)(C/C=C/C(C)C)O
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
