3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
3.7369 1.4572 0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6580 0.2647 -0.2424 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1721 0.3793 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 1.5798 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 1.5771 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 1.2847 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3514 -0.9157 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6643 0.6248 -0.2747 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8837 -0.7770 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5017 1.5876 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7235 -0.9007 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 -1.8988 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3936 -1.8417 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 -1.9262 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0573 1.6288 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1945 -2.1238 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 0.1134 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6716 0.5211 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3054 2.4251 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6051 1.8054 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7048 2.5534 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 0.8544 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9466 -0.9918 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7752 0.5724 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 -0.7510 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9359 -1.0502 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3703 2.5306 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5526 1.5618 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8918 1.6127 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6051 -1.7670 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2359 -1.1252 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7973 -0.8002 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 -2.8610 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 -1.8601 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2713 -2.5925 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 1.4229 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1354 2.1316 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5677 1.0818 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -2.2314 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 -2.1964 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 15 2 0 0 0 0
7 13 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
15 36 1 0 0 0 0
15 37 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
(5Z,7S)-4,10-dimethylidene-7-propan-2-ylcyclodec-5-en-1-ol
4.2 InChl
InChI=1S/C15H24O/c1-11(2)14-8-5-12(3)6-10-15(16)13(4)7-9-14/h5,8,11,14-16H,3-4,6-7,9-10H2,1-2H3/b8-5-/t14-,15?/m0/s1
4.3 InChlKey
OSSWBZXPRYZGRO-GNOUIQMSSA-N
4.4 Canonical SMILES
CC(C)C1CCC(=C)C(CCC(=C)C=C1)O
4.5 lsomeric SMILES
CC(C)[C@@H]/1CCC(=C)C(CCC(=C)/C=C1)O
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
