3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
2.3009 1.1913 1.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 -1.6243 -1.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0965 1.5440 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0886 0.6968 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9453 0.8366 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7370 -0.5920 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 -0.4926 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 2.1654 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9666 1.8279 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0749 -1.4866 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6571 -0.7005 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 -1.2985 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 -1.7845 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 3.2309 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2434 0.3366 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9950 -2.0368 1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 -1.8139 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8051 0.9445 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 2.3528 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 0.8829 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9454 1.1725 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 -0.5854 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 -1.0270 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3182 2.3313 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 -2.3840 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 3.6865 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9884 2.8114 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3095 4.0322 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2665 0.6041 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7793 -2.6467 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4699 -1.2254 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 -2.6697 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9726 -2.7780 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 -1.7585 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4339 -1.7914 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 15 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 7 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,9Z)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one
4.2 InChl
InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6-
4.3 InChlKey
XVOHELPNOXGRBQ-LXQMTTSMSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(CC(=CCC1)C)OC=C2C
4.5 lsomeric SMILES
C/C/1=C/C(=O)C2=C(C/C(=C\CC1)/C)OC=C2C
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
