3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-1.7777 -1.9654 -1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 0.2229 -0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 -1.6230 1.6707 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0512 -0.2129 0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4877 -0.1182 -1.6022 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 0.9898 -0.2766 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2809 -0.3485 0.2863 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4679 -0.5397 -0.5408 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8770 0.8542 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7886 -0.2884 0.7167 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8621 -1.6185 -0.5157 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5175 -1.5358 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7874 -0.4477 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0660 2.1651 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7118 0.2958 -0.3774 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0356 0.9332 1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5494 2.2338 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0562 -0.9885 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 1.3279 -1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7319 1.8992 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2367 1.7576 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4642 -0.4806 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1801 -1.5480 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7809 -0.1974 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2805 -0.7671 1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 -0.4704 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8575 -2.4625 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9589 -2.5422 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 -1.2910 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6697 0.0842 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 -1.4407 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5067 2.0826 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7873 3.1288 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0940 1.0452 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5067 0.7858 2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1420 2.4811 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7128 3.0515 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 2.1034 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1033 0.4731 -2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1520 1.7490 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 2.9132 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 2.3336 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6721 2.2273 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1574 -1.4478 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2315 -2.4350 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4508 -1.7500 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -2.8120 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1016 0.6165 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3005 -0.3985 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9547 -1.3696 2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7114 -0.1527 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 47 1 0 0 0 0
2 15 1 0 0 0 0
2 48 1 0 0 0 0
3 18 2 0 0 0 0
4 24 1 0 0 0 0
4 51 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 20 2 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,4S,5R,9R,13S)-3,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
4.2 InChl
InChI=1S/C20H26O5/c1-11-15(22)19-9-12(21)14-17(2,6-4-7-18(14,3)16(23)24)13(19)5-8-20(11,25)10-19/h5,12,14,21,25H,1,4,6-10H2,2-3H3,(H,23,24)/t12-,14-,17-,18+,19+,20-/m0/s1
4.3 InChlKey
QHDAFFWLZDOSSY-ZQWMEVDHSA-N
4.4 Canonical SMILES
CC12CCCC(C1C(CC34C2=CCC(C3)(C(=C)C4=O)O)O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1[C@H](C[C@]34C2=CC[C@](C3)(C(=C)C4=O)O)O)(C)C(=O)O
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
