3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
-3.2409 -0.3207 1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1617 -0.7144 0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1489 -1.2046 -0.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5554 -3.1541 0.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3707 -1.5658 -1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0816 0.9619 -0.4369 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6880 0.8593 0.3088 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1606 2.1930 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 -0.3602 -0.0806 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8401 2.2268 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 3.3692 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0963 -0.3749 -0.2164 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0096 3.5014 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9284 1.0622 -1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0925 -1.6339 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2156 2.0654 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9503 2.5762 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7503 -1.6057 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2616 -0.4210 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 -2.9557 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 -1.3101 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 -1.6350 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7001 -1.6944 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1756 -0.3479 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6214 -0.4307 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1143 0.9139 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 0.6271 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1717 2.0928 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7471 2.3925 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2051 4.3160 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 3.2384 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4989 -0.1270 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7531 3.7560 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6118 4.3362 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4629 0.1763 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 1.9244 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9045 1.1770 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 1.4342 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6392 3.0452 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7752 1.6561 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 2.8368 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 3.4575 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6271 1.7769 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2191 -2.5387 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1636 -0.8343 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7286 0.5624 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7887 -1.0969 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 -3.7929 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -2.9906 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9912 -1.2450 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0182 -4.0046 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2118 -0.8760 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9922 -2.6011 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 -2.4577 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3630 -2.0087 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5344 -0.0246 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0975 0.4156 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6998 -1.1726 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2734 -0.7647 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0798 1.6703 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1492 0.8317 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5024 1.2639 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 47 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 50 1 0 0 0 0
4 20 1 0 0 0 0
4 51 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 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
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 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
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate
4.2 InChl
InChI=1S/C21H36O5/c1-5-6-7-9-17(24)26-16-12-15(13-22)21(25,14-23)20(4)11-8-10-19(2,3)18(16)20/h12,16,18,22-23,25H,5-11,13-14H2,1-4H3/t16-,18-,20-,21+/m0/s1
4.3 InChlKey
AECRFOBLAOZFPX-BVPXEZJJSA-N
4.4 Canonical SMILES
CCCCCC(=O)O[C@H]1C=C([C@@]([C@@]2([C@@H]1C(CCC2)(C)C)C)(CO)O)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
