3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-0.9306 0.5277 -1.9469 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2033 -1.3789 -1.6583 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0079 -1.5165 1.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1939 0.4176 1.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 0.6391 -0.4993 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6755 0.7970 -0.1298 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5272 -0.6959 0.0192 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4242 -0.5384 -0.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6788 -1.9305 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9713 -0.6234 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 -1.7709 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 1.8704 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9844 -0.4866 -0.4211 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1327 0.3700 1.4588 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3249 1.9560 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5712 1.7696 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9271 -0.8393 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 1.1477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5297 0.7352 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8458 2.0487 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9180 -0.1667 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6366 -1.7455 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4741 -0.4496 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2319 -0.1369 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 -0.6714 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7075 -2.1530 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1026 -2.8163 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 -0.3132 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 -1.6029 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7964 -1.7108 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2986 -2.6916 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 2.0423 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 2.7938 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7021 0.3501 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9018 2.9222 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 1.8340 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 2.0686 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3914 2.4981 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8793 1.4930 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6921 0.3051 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 1.9716 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 0.5674 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6112 0.8464 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1391 2.3832 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2056 2.8281 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8546 0.5607 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3076 -1.8939 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4168 -2.6648 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 -1.6511 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8994 0.3482 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -0.5901 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3139 -1.5094 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 46 1 0 0 0 0
2 17 2 0 0 0 0
3 23 1 0 0 0 0
3 52 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 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 19 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,9R,10R,13R)-10-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H28O4/c1-12-13-5-10-20(24)18(3)8-4-7-17(2,16(22)23)14(18)6-9-19(20,11-13)15(12)21/h13-14,24H,1,4-11H2,2-3H3,(H,22,23)/t13-,14-,17-,18-,19+,20-/m1/s1
4.3 InChlKey
AURKCYFYZBQUIZ-FIXWDHIASA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC34C2(CCC(C3)C(=C)C4=O)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2(CC[C@H](C3)C(=C)C4=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
