3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
0.3371 -1.1482 1.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6076 -1.8855 -1.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5243 -0.9196 -1.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6989 -0.4584 -0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2432 0.0108 0.2743 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6460 0.6894 0.2966 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8448 0.9537 0.7818 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6491 2.0250 -0.4840 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1202 -0.6424 -1.0571 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0495 -2.0704 0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7523 -0.2794 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8471 2.2632 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 2.9423 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1940 0.2204 0.7890 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5342 -1.6996 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 2.7617 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5424 -0.3746 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 -3.4923 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3339 1.1038 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 0.9108 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6183 1.2030 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 1.8187 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1993 -0.0544 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 0.0754 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 -0.3125 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5823 2.9632 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1356 2.0778 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4822 3.8491 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7324 3.2692 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1258 -0.6329 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1447 -2.3969 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8751 -1.7389 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7944 2.1941 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9378 3.7331 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 2.9376 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 -4.2174 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0844 -3.6457 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2937 -3.7118 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 1.5840 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 1.8807 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2334 0.5036 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 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 9 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 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
(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
4.2 InChl
InChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
4.3 InChlKey
ZQGMLVQZBIKKMP-NNWCWBAJSA-N
4.4 Canonical SMILES
CC1CCC2C(C(=O)OC3C24C1CCC(O3)(O4)C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(O4)C)C
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
