3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-0.8357 1.4629 1.5397 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6553 -0.3372 1.8001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5136 1.6628 -2.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 -0.4847 -1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3931 -1.5346 1.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -2.6889 -1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 -0.5706 0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5672 0.9769 0.1942 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9199 1.3573 -0.1145 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3374 -0.6494 0.4360 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7592 1.5170 -0.6378 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8939 0.4782 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0459 -1.1863 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8042 0.7541 1.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4240 -1.2490 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4102 0.8805 -1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 -0.7341 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0612 2.9054 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0121 -1.9920 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 -1.5377 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3139 0.9694 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0953 2.4925 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7639 0.9578 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2099 0.0877 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 -2.2806 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3420 -0.9133 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 1.2640 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8439 -0.7311 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8830 -2.2449 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6920 1.0474 -2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2924 1.4630 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8804 3.3248 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 3.2267 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 3.3741 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5326 -2.7939 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 -1.9730 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 -2.2584 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 2.4292 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7153 0.4152 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 2.0266 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 0.6199 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 -0.2775 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 1.9996 -2.4357 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 10 1 0 0 0 0
2 42 1 0 0 0 0
3 11 1 0 0 0 0
3 43 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 17 2 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 27 1 0 0 0 0
15 20 1 0 0 0 0
15 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
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4S,5S,6S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
4.2 InChl
InChI=1S/C15H22O6/c1-8-9(16)4-14-6-11(18)21-7-12(8,2)15(14,20)10(17)5-13(14,3)19/h8,10,17,19-20H,4-7H2,1-3H3/t8-,10+,12-,13+,14-,15+/m1/s1
4.3 InChlKey
XQYONIHCFMDHHO-TVWLQGTESA-N
4.4 Canonical SMILES
C[C@@H]1C(=O)C[C@]23CC(=O)OC[C@]1([C@]2([C@H](C[C@]3(C)O)O)O)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
