3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
3.0061 -1.9808 0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9329 1.3571 -0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 1.6915 -1.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2068 1.2695 -0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6894 -1.7175 -0.1307 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4710 -0.6872 0.6721 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5641 -2.4265 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5211 -0.8163 0.4383 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8394 -2.1420 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 0.4603 -0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0888 0.4880 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9320 -0.7452 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7333 -1.8068 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0179 1.1796 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 2.1297 0.3876 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0500 1.4496 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1350 0.7204 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9938 -1.3106 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7711 2.8874 1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2459 -0.4986 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5782 -2.2106 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 -3.5046 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5825 -0.7800 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8373 -2.2311 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 -2.9568 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2996 0.2705 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7415 0.1774 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7294 1.0319 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9781 -1.2475 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5264 -2.8321 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 -1.1477 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7145 -1.5340 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 0.4591 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 1.7780 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 2.8789 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0294 -0.7614 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8038 -2.3654 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9870 -1.2353 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 2.2038 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0752 3.5261 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 3.5258 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 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
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,6S,9R,11S,14R)-4,9,14-trimethyl-5,12-dioxatricyclo[9.3.0.04,6]tetradecane-8,13-dione
4.2 InChl
InChI=1S/C15H22O4/c1-8-6-12-10(9(2)14(17)18-12)4-5-15(3)13(19-15)7-11(8)16/h8-10,12-13H,4-7H2,1-3H3/t8-,9-,10-,12+,13+,15+/m1/s1
4.3 InChlKey
WGXCGTITYIOZAU-BUWYDYTJSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]2[C@H](CC[C@]3([C@@H](O3)CC1=O)C)[C@H](C(=O)O2)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
