3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 91 0 1 0 0 0 0 0999 V2000
4.9636 -0.3934 -1.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1646 -1.0011 0.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 -0.9978 -2.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 -1.8040 -0.4993 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0325 1.1541 -0.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1860 0.5419 1.1537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6233 0.3771 0.9204 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9114 0.3836 -0.2231 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4981 0.5251 -0.5518 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8610 1.0252 -1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 0.4121 -0.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3393 1.3181 -1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3009 0.3498 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6690 -0.6099 2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 0.1391 0.6705 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2343 0.5474 2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 1.0784 -0.3586 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2867 1.3252 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9964 -0.2905 1.1073 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7755 0.9702 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1752 2.6704 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 -1.2655 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5603 1.8698 1.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7058 0.3795 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1448 -1.3554 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0030 0.7200 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 -0.8878 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6528 -1.6653 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0975 1.8031 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2804 -0.7653 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0590 -1.1617 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4558 2.5427 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8318 -3.1392 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3535 -1.4718 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8202 -2.6309 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3595 -0.6931 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5610 -0.6828 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6579 -0.6294 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8015 0.0128 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5003 1.6931 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 1.1641 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 2.3708 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9276 -1.4171 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7480 -0.2340 3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 0.3965 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0934 1.5346 2.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0715 -0.1886 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8289 1.2541 -2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2476 2.3947 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3012 0.4232 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2398 1.6671 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9324 -0.0179 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9431 2.8690 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4371 3.2487 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 3.1172 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4411 -1.7550 2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7906 -2.0835 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9252 2.0782 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5806 1.8427 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5187 2.7323 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 0.2686 2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6689 -1.7079 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7054 -1.9526 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4275 1.2864 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5624 1.0463 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1791 1.7725 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9625 2.1770 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 2.5404 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3663 -0.9215 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9061 -1.0554 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0356 2.6556 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8816 3.2277 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4421 2.8844 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8926 -3.3976 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3543 -3.3426 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3867 -3.8149 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9154 -2.1258 2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2805 -0.4459 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4196 -1.7163 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8625 -2.9796 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6005 -3.2692 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7833 -2.7855 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5775 0.3483 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3035 -0.7524 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2111 -1.2871 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8057 -1.9043 -2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 31 1 0 0 0 0
2 19 1 0 0 0 0
2 31 1 0 0 0 0
3 27 1 0 0 0 0
3 86 1 0 0 0 0
4 27 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 16 1 0 0 0 0
7 37 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 38 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 19 1 0 0 0 0
11 29 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 24 2 0 0 0 0
14 22 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
15 45 1 0 0 0 0
16 24 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 26 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
25 28 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 30 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
28 30 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,5R,10R,14R,15R,18R,22S,23R)-1,5,8,8,15,20,20,22-octamethyl-19,21-dioxahexacyclo[12.11.0.02,11.05,10.015,23.018,22]pentacos-11-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C32H50O4/c1-26(2)15-16-28(5)17-18-32(25(33)34)20(21(28)19-26)9-10-22-29(6)13-12-24-31(8,36-27(3,4)35-24)23(29)11-14-30(22,32)7/h9,21-24H,10-19H2,1-8H3,(H,33,34)/t21-,22+,23+,24+,28+,29+,30+,31-,32+/m0/s1
4.3 InChlKey
OAEMSLZUZXIJRS-DBKYOHCFSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]6[C@]5(OC(O6)(C)C)C)C)C)[C@@H]1CC(CC2)(C)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
