3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
1.0366 0.6310 1.9567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4352 -2.8615 0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2264 -1.3961 1.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0288 -1.2566 -1.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1041 0.7357 -1.4824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9642 0.7027 0.5080 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5918 0.9032 0.1521 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5777 -0.6311 -0.0425 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3960 -0.4264 0.5024 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6981 -1.8504 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 -1.6556 -0.2087 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0284 -0.5319 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 1.9252 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9631 -0.2848 0.3989 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2147 0.4287 -1.4514 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1866 2.0598 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 1.8337 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 -0.8239 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7769 1.3070 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4435 0.9475 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6962 2.2343 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9800 -0.1527 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7247 -1.4968 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4388 -0.1831 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2930 -0.1578 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2275 -0.6040 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7224 -2.1173 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 -2.7353 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7945 -1.5599 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 -1.5106 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 -0.1840 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 2.0783 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 2.8602 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7170 3.0160 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9702 1.8852 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7888 0.4145 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 2.1649 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5198 2.5426 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6216 0.4792 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1038 2.1188 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 1.6920 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3253 0.7395 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5165 1.1222 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9666 2.6169 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0214 3.0074 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9645 0.5648 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 -1.7742 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7107 -2.3846 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7880 -1.2590 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0348 -3.5847 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9754 0.3284 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7174 -0.6412 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3267 -1.2079 -2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 46 1 0 0 0 0
2 11 1 0 0 0 0
2 50 1 0 0 0 0
3 18 2 0 0 0 0
4 24 1 0 0 0 0
4 53 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 36 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,4S,5R,9R,10R,13R)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H28O5/c1-11-12-5-8-20(25)18(3)7-4-6-17(2,16(23)24)14(18)13(21)10-19(20,9-12)15(11)22/h12-14,21,25H,1,4-10H2,2-3H3,(H,23,24)/t12-,13-,14-,17-,18-,19-,20-/m1/s1
4.3 InChlKey
UTVJJCFYCUPKOU-DCTHVCBSSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1C(CC34C2(CCC(C3)C(=C)C4=O)O)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@]1(CCC[C@@]2([C@@H]1[C@@H](C[C@]34[C@]2(CC[C@H](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
