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
0.8532 -2.6128 1.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1324 -1.7916 -1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3891 -1.5519 0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5846 -0.7190 0.1318 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0995 0.6659 0.6936 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3615 1.1406 0.1963 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2435 -0.0852 -0.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5189 -1.8149 0.3641 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9808 -0.5424 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8974 -1.2935 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 0.2844 -1.2385 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2025 1.7500 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 -1.1501 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 0.1763 -0.3354 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0274 1.8387 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 1.7135 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9842 -0.4617 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 2.1836 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 0.8656 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5170 2.1265 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2424 0.9621 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5398 -1.1347 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3103 -0.5493 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 0.4959 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 -0.3548 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 -2.4945 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2242 -0.0559 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1931 -1.5141 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0316 -1.0407 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5665 -2.1448 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8191 0.2889 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 1.5828 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 2.7545 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1198 -2.2327 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0659 -0.8653 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 1.2114 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5055 2.7777 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 2.2238 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8891 2.2839 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2494 2.6078 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3273 3.0522 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1211 1.7545 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2334 0.1774 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3637 1.1216 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6874 2.9073 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8929 2.5323 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 2.0437 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2963 0.7704 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 0.6843 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 -3.3275 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9824 -0.0415 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7465 -1.1292 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6007 -2.6461 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 50 1 0 0 0 0
2 22 1 0 0 0 0
2 53 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 23 2 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 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
21 49 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4R,5S,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15-,16+,18+,19+,20+/m1/s1
4.3 InChlKey
KMLXVEXJZSTMBV-IZVMADOGSA-N
4.4 Canonical SMILES
C[C@@]12CCC[C@]([C@@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(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
