3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
2.3722 -0.8426 0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9932 1.5792 0.9089 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0616 -1.0243 0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4949 -2.2308 1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3616 2.2058 2.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9191 -2.0307 -1.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2529 1.5823 0.4018 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0176 1.6249 -0.5462 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4414 0.2164 1.1022 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8629 3.0254 -1.2083 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5154 2.0190 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2771 1.1785 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7684 0.1619 1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 0.4490 0.9800 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7269 1.5008 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4331 1.1270 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 3.5148 -1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3687 3.0382 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2709 4.1009 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7144 0.6596 -0.1694 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5369 -0.8190 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8624 0.5703 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1466 0.2520 -0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8734 -2.0316 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 -3.0875 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4130 1.3051 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2180 1.6947 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7314 -4.3074 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4034 -3.5489 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3498 -2.4554 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 -3.9909 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4837 -2.0840 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3367 -3.3529 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0944 2.3244 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2118 0.9122 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6354 0.1168 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2038 2.9226 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1571 0.1710 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5001 1.8302 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7347 0.9153 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 -0.8096 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7866 0.8287 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5980 1.8473 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6222 2.1177 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1852 0.4535 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1516 4.2919 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2684 3.4323 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 4.2268 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 5.0723 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 3.8736 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5357 -0.3220 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8413 -1.2258 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4718 -0.6030 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7640 -1.5813 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6429 -0.2009 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9829 1.5253 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9925 0.2720 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1896 0.9455 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7688 2.2258 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6711 -5.0654 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3266 -4.7737 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3268 -4.2765 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0043 -4.0170 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2495 -2.7010 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 -3.1990 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6962 -1.6352 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3659 -2.0603 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7335 -4.9111 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6916 -3.5775 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3096 -3.3029 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2859 -3.5098 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6771 -4.1962 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9504 -3.3039 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 23 1 0 0 0 0
3 32 1 0 0 0 0
4 24 2 0 0 0 0
5 27 2 0 0 0 0
6 32 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
10 37 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 2 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 26 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
28 31 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-acetyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
4.2 InChl
InChI=1S/C27H40O6/c1-7-27(5,6)26(30)33-23-13-16(2)12-19-9-8-17(3)22(25(19)23)11-10-20-14-21(31-18(4)28)15-24(29)32-20/h8-9,12,16-17,20-23,25H,7,10-11,13-15H2,1-6H3/t16-,17-,20+,21+,22-,23-,25-/m0/s1
4.3 InChlKey
OHVWRJDVJRNCPE-BIKFJBPRSA-N
4.4 Canonical SMILES
CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)OC(=O)C)C
4.5 lsomeric SMILES
CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)OC(=O)C)C
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
