3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
-0.4381 1.9497 -1.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5436 -1.8509 -2.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -2.7305 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0047 -0.1402 0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4819 0.2217 -0.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2889 1.2214 0.8313 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4830 -0.9771 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3504 2.3215 -0.2807 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0672 -1.0941 1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4995 1.2302 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7907 2.5268 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3966 -1.8943 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 -2.3038 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1997 -0.8535 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1414 1.0248 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2811 -1.7981 -1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9402 -0.4431 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 3.6783 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 0.4012 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4921 0.2092 0.7861 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3447 -0.4444 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1363 1.5364 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8114 -1.7912 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8848 0.7770 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 1.6204 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0676 -1.4596 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -0.5339 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0219 0.8066 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 1.4877 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3809 3.0230 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8008 3.1912 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8367 -1.3769 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0014 -2.7975 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 -2.8839 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5639 -2.9694 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8802 -1.2779 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 -1.7372 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 -0.2408 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1289 0.3887 2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5377 1.9837 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 -1.1651 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1591 -2.4280 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4439 -2.4961 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6634 -1.2652 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1481 0.0918 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1464 0.2370 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2962 3.9864 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0022 4.4602 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2679 3.6588 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7623 -0.6267 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 0.9518 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3853 2.6634 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 -0.4523 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3961 0.2137 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3762 -0.5963 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 2.2858 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6801 1.9403 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2015 1.3995 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1948 -2.7290 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 52 1 0 0 0 0
2 23 1 0 0 0 0
2 59 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 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 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 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
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-5-[(1S,2R,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
4.2 InChl
InChI=1S/C20H36O3/c1-14(13-17(21)22)7-8-16-19(4)11-6-10-18(2,3)15(19)9-12-20(16,5)23/h14-16,23H,6-13H2,1-5H3,(H,21,22)/t14-,15-,16+,19-,20-/m1/s1
4.3 InChlKey
KHCCSRVJJDOANA-AOHSKODXSA-N
4.4 Canonical SMILES
C[C@H](CC[C@H]1[C@@]2(CCCC([C@H]2CC[C@@]1(C)O)(C)C)C)CC(=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
