3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
5.6439 0.5193 -0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0226 -1.4626 -1.5578 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5918 -0.3465 -1.8649 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7505 0.6933 -1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 -0.9244 0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6279 0.1764 -0.6182 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8750 0.6360 -0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8006 -0.5988 -0.0257 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7330 -0.3415 1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 0.3981 1.1752 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1954 -2.0416 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 -1.5041 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 1.3463 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1533 -1.5179 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 -0.6910 0.3400 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5486 1.6410 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2965 -0.2054 0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9762 1.7383 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3791 1.2603 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4402 1.2073 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1932 1.6521 1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 -1.2194 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6568 -0.1728 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1062 -0.2425 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5730 -0.3120 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 -1.2105 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 -1.1414 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 0.2965 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6069 0.7016 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 -2.6114 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5767 -2.7565 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5019 -1.4925 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6485 -2.5556 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2742 1.0921 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1399 2.2767 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0480 -1.0084 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7777 -2.3998 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2240 -1.3654 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 2.3233 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4268 2.1964 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9785 2.7269 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1013 1.7545 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3554 1.7376 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 2.0388 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4550 0.4993 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2912 1.2412 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6611 1.9744 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3652 2.6332 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9906 0.9663 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0867 -0.9862 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9540 -2.2456 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6056 -1.2050 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3021 0.8687 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 -1.5067 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 53 1 0 0 0 0
2 24 1 0 0 0 0
2 54 1 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 23 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,5R,9S,10S,13S,14R)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-dicarboxylic acid
4.2 InChl
InChI=1S/C20H30O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h12-15H,3-11H2,1-2H3,(H,21,22)(H,23,24)/t12-,13+,14+,15+,18+,19+,20+/m0/s1
4.3 InChlKey
HITLMPHPGUZLGI-NWYRNHEKSA-N
4.4 Canonical SMILES
C[C@@]12CCC[C@@]([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)[C@@H](C4)C(=O)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
