3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
2.2666 -0.7590 0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6423 0.2223 0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 -2.6763 -0.3162 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3528 -2.5012 1.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1062 0.3052 2.4539 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4564 1.5068 0.3530 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2409 1.3649 -0.6028 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6340 2.1559 -0.4248 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9235 0.1962 1.0175 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2267 2.7700 -1.0950 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7957 2.4483 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1281 0.4437 1.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 0.5530 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2700 1.1692 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 3.3837 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9336 3.6548 -1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0323 0.3620 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 3.5284 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1673 -0.4671 -0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2710 -0.6912 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6975 -1.9741 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4428 -1.3850 -0.7837 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6987 -2.5695 -0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9364 -0.5615 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8569 -0.0167 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2210 -3.9266 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0412 -2.7060 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8873 -3.8300 -1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 2.1834 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 0.8145 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0015 1.4461 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1119 -0.2108 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8138 2.6295 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 2.8926 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4871 3.1807 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 1.0644 2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5222 -0.4778 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5549 -0.4455 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2699 1.0198 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0557 1.4134 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7227 0.5080 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9851 4.0607 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 4.5575 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6412 -0.1313 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 1.3264 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 3.0209 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5931 3.6689 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3582 4.5243 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7649 -1.4309 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8870 -1.2980 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6110 0.2674 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2592 -1.5281 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8264 -1.8800 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4983 0.3046 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6039 -1.1724 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9730 -4.3319 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1184 -4.6450 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9770 -3.4010 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8087 -3.0781 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3806 -1.7435 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7424 -3.1820 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0803 -3.5242 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 -4.8044 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9426 -3.1101 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 61 1 0 0 0 0
4 21 2 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aR,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
4.2 InChl
InChI=1S/C23H36O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h8-9,14-20,22,24H,4-7,10-13H2,1-3H3/t14-,15-,16+,17+,18+,19-,20-,22-/m0/s1
4.3 InChlKey
VXDSGTRNDFHIJB-CGDGMRKMSA-N
4.4 Canonical SMILES
CC[C@H](C)C(=O)O[C@H]1CCC[C@H]2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)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
