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
-0.9994 0.6957 -1.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1614 -1.2583 -1.7528 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0659 -1.5655 1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1943 0.4114 1.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 -0.7640 0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9085 0.6183 -0.4240 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6513 0.7849 -0.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -0.5016 -0.5655 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9199 -0.8164 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 0.1130 1.5206 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6427 -1.9585 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8134 1.7925 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 -1.7932 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9878 -0.4146 -0.4680 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2523 2.0116 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9932 -0.4620 0.3823 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9227 -0.8815 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 1.5530 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8637 1.0403 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 0.8650 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 2.1366 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6669 -1.6175 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 0.4579 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4934 -0.4470 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2326 -0.5638 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1483 -0.5087 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2230 -1.8311 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6584 0.0352 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6816 -2.1037 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0406 -2.8860 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2346 2.7132 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5249 2.0546 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 -1.8125 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 -2.6783 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8104 2.9458 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 1.9517 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4718 -1.3847 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 1.8193 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4802 2.2476 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8573 1.4227 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 1.8029 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 0.1436 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3440 0.7549 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5679 0.9980 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 2.4234 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0993 2.9625 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9302 0.6475 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3302 -1.7150 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 -2.5727 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7569 -1.4923 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6211 1.3051 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7032 0.8431 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6732 -0.0870 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3828 -1.6040 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 47 1 0 0 0 0
2 17 2 0 0 0 0
3 24 1 0 0 0 0
3 54 1 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 17 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,9R,10R,13R,14R)-10-hydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H30O4/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/h12-14,24H,4-11H2,1-3H3,(H,22,23)/t12-,13-,14-,17-,18-,19+,20-/m1/s1
4.3 InChlKey
KMVZHTJBTBTQAN-FSQOVGCKSA-N
4.4 Canonical SMILES
CC1C2CCC3(C4(CCCC(C4CCC3(C2)C1=O)(C)C(=O)O)C)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]2CC[C@]3([C@@]4(CCC[C@@]([C@H]4CC[C@]3(C2)C1=O)(C)C(=O)O)C)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
