3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
-0.7474 0.1685 1.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 0.4327 -0.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2414 -0.9148 -1.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3436 0.3467 -1.6484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6846 -0.1549 1.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 1.0421 0.6784 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9032 0.0979 0.9493 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3781 0.6584 -0.3323 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0088 -1.2469 0.2258 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7891 2.5107 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 -0.8480 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1561 1.5086 -1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 1.1583 0.1396 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1402 0.5703 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 -1.3495 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 2.9027 -1.1002 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4831 -1.5806 -0.1713 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5609 3.4219 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8054 2.5978 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9547 -0.6099 2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 -1.5225 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 -2.9801 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9815 -0.6008 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7987 3.4669 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7184 -0.1834 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7815 -0.8750 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3654 -2.1197 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4633 -2.7323 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2823 -3.1651 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 -2.0121 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 2.7231 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7481 2.7798 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 -1.4111 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 -1.0765 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8751 1.4813 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8153 1.1899 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8362 1.1247 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7467 1.1938 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 1.1914 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3930 -0.8301 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9520 -2.4040 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 3.5914 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4966 3.4957 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3240 4.4346 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8183 -0.2555 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3399 -1.1973 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5566 -2.5257 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4405 -1.2052 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1092 -3.7338 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1514 -3.0178 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6492 -3.2901 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6812 3.1775 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7454 4.4830 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5830 -0.2899 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5704 -0.1409 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3423 -1.1675 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8101 -1.8254 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0689 -3.0569 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2620 -2.0062 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9108 -3.6022 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 -3.4685 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7190 -4.0613 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5227 -2.7886 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 23 1 0 0 0 0
3 54 1 0 0 0 0
4 23 2 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 19 1 0 0 0 0
13 37 1 0 0 0 0
14 20 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 2 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,5R,9R,11R,14R,16S)-5-methyl-16-(3-methylbutanoyloxy)-15-methylidene-10-oxapentacyclo[12.2.1.01,11.04,9.09,11]heptadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C24H34O5/c1-14(2)12-18(25)28-19-15(3)16-6-11-24-22(19,13-16)10-7-17-21(4,20(26)27)8-5-9-23(17,24)29-24/h14,16-17,19H,3,5-13H2,1-2,4H3,(H,26,27)/t16-,17-,19+,21-,22+,23-,24-/m1/s1
4.3 InChlKey
PXIPKTGYZHWPMS-IOIPRXFPSA-N
4.4 Canonical SMILES
CC(C)CC(=O)O[C@H]1C(=C)[C@@H]2CC[C@@]34[C@]1(C2)CC[C@H]5[C@]3(O4)CCC[C@@]5(C)C(=O)O
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
