3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
2.4264 -1.4278 -0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1829 2.6918 -1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 -0.6488 1.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2429 0.5762 -0.8501 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1467 -0.9588 -0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0970 1.3511 -0.8063 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8288 1.4156 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2462 0.7612 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0707 -1.5643 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3339 1.2231 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 -0.4845 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1644 -1.9423 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 -2.2622 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4920 -1.0761 1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0191 0.1437 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4827 1.8106 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0766 2.3551 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6656 -1.9634 -1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7646 0.8854 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0670 -1.2958 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7497 0.9235 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6580 2.3910 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4169 0.6861 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 -1.5958 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1386 -2.5804 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8593 -3.1202 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6114 -0.8330 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2512 -1.3906 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0954 0.1204 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6589 3.1753 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9115 2.7269 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2558 1.7894 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8382 3.3051 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1632 2.2267 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8050 2.4265 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5170 -1.2840 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9953 -2.9741 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9142 -1.6649 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 30 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 16 2 0 0 0 0
9 12 2 3 0 0 0
9 24 1 0 0 0 0
10 15 2 3 0 0 0
10 17 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 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 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
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
4.2 InChl
InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3
4.3 InChlKey
PDEJECFRCJOMEN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2C(C(CC(=CCC1)C)O)C(=C)C(=O)O2
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
