3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
3.8050 -1.4061 2.4335 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5340 -0.6814 0.9172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8617 -0.1002 -0.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0483 1.1767 -0.7615 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3625 0.1513 -0.1458 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1119 2.1190 0.4853 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3607 1.0921 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5792 2.3821 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 -1.1366 -1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5335 0.7118 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 -1.2055 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2187 1.9230 -2.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2390 0.7656 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 -2.4747 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 3.4704 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5668 -2.3593 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 0.0501 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2267 -1.2279 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 -0.4215 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9191 -1.3215 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3787 -0.0607 1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2458 -1.4467 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 -0.6152 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2683 1.6370 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3830 1.3693 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9293 0.5736 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 2.9946 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6227 2.9740 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2260 -1.3325 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3303 -0.7734 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1973 1.5669 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7045 0.0474 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 2.6239 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 1.2373 -2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1301 2.5200 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9242 1.7643 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2620 0.1451 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2801 0.8720 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6229 -3.0593 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 -3.0481 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5023 4.0426 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1979 4.0836 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6822 3.3444 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0595 -3.2940 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3490 -0.8449 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8869 0.7231 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8900 -2.0614 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8239 -0.3154 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6036 -1.4219 2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 -1.8218 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4464 0.5926 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 -2.0109 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 49 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 17 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 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
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
4.2 InChl
InChI=1S/C20H30O2/c1-15-7-10-20(3)17(13-21)5-4-6-18(20)19(15,2)11-8-16-9-12-22-14-16/h5,9,12,14-15,18,21H,4,6-8,10-11,13H2,1-3H3/t15-,18-,19+,20+/m1/s1
4.3 InChlKey
YQRXYOHAFOQXMN-XCLNPWKQSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2CO)C
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
