3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-2.2418 -3.8820 -0.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1848 4.4136 -0.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6249 -2.6430 0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5215 -0.5506 0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3841 -0.2662 0.3122 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7434 0.3343 -0.2055 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0275 -0.5667 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 0.6339 -0.2940 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2349 -1.7188 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 -1.9961 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 -2.5951 0.0561 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9317 1.7714 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2715 -0.2801 1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4848 2.1348 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1750 0.2468 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 -0.0064 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6501 -0.6320 1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7044 2.6160 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 3.0879 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2527 0.6093 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 0.2346 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2993 1.2900 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2588 -0.9345 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5938 -1.3012 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 0.4401 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2234 0.4491 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3595 -2.2113 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0404 -1.7100 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5698 -1.9915 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5576 -2.6668 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6076 -2.7483 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2086 1.7781 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 2.2605 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2985 0.7247 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3319 -0.7393 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 -0.8609 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3712 0.7304 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -0.8306 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5058 0.9637 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9953 -0.6847 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7689 0.1187 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8916 0.3623 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0167 -1.1360 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5910 -1.1963 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8908 3.6793 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 3.0013 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4621 2.9617 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 0.0362 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3202 1.6367 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 -4.2613 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9335 5.0053 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9470 1.9186 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5546 1.9426 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8771 0.8713 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7474 -1.7030 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4894 -2.9448 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 50 1 0 0 0 0
2 19 1 0 0 0 0
2 51 1 0 0 0 0
3 24 1 0 0 0 0
3 56 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 14 1 0 0 0 0
8 15 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 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 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
13 36 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 37 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
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-5-[(1S,4aR,7R,8aR)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
4.2 InChl
InChI=1S/C20H32O4/c1-13(9-18(23)24)5-7-16-14(12-21)6-8-17-19(2,3)10-15(22)11-20(16,17)4/h6,9,15-17,21-22H,5,7-8,10-12H2,1-4H3,(H,23,24)/b13-9+/t15-,16-,17-,20+/m1/s1
4.3 InChlKey
ZQBRPFALTAJQEA-PFIPCELDSA-N
4.4 Canonical SMILES
C/C(=C\C(=O)O)/CC[C@@H]1C(=CC[C@H]2[C@]1(C[C@@H](CC2(C)C)O)C)CO
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
