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
1.0671 -3.2116 -0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 -0.3300 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5226 1.8689 -1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4470 1.4971 1.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5918 -0.2969 0.7192 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7740 -0.7971 0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2913 0.6164 -0.2302 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4374 0.6060 0.6300 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7829 -0.7384 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8107 0.7034 -0.5935 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8278 1.7855 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 1.6032 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -1.8744 -0.7907 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7423 0.3836 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6474 -0.3011 0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1617 -0.3887 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7664 -1.7743 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0586 1.1456 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 -1.1637 1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6024 -1.7953 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1122 -1.7207 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4497 0.6018 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1646 2.0702 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 0.5547 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2924 0.9559 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 0.7887 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7724 2.6870 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 2.0526 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3871 1.2802 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0243 2.5846 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 -1.7625 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5916 -0.2310 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1839 1.3312 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 -0.3837 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 -0.1838 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 -2.4967 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3760 -2.1093 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3264 -1.4151 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 -2.0426 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 -0.3598 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 -2.7806 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 -2.1170 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4525 -2.3959 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5547 2.2672 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2169 2.1014 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 2.9058 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 -3.8162 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0051 -0.8101 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2996 0.5548 -1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 1.6476 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 1.4144 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 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 13 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 14 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
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 15 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
(1S,4R,5S,8R,9S,13R)-8,13-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)19-8-4-12-17(2,16(23)24)7-6-14(21)18(12,3)13(19)5-9-20(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
FQLVUGQOFVEUJQ-MTZQICQISA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@H]([C@]2([C@H]1CC[C@@]34C2=CC[C@@](C3)(C(=C)C4=O)O)C)O)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
