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
-5.1566 1.5533 -0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8097 -0.0301 -0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 0.2528 -0.3401 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8009 -0.2837 0.3650 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0984 0.5886 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2776 -0.5965 0.2314 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3104 1.7500 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0085 -1.7899 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7644 2.0704 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 2.5987 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 0.1209 -1.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8012 -2.6181 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5108 -2.0835 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1126 -0.0885 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7897 0.4674 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1516 0.1499 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1494 -0.4066 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3134 -2.8937 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 0.0837 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7699 1.5177 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5956 -0.6478 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 0.2848 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 -0.2240 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3225 -0.4811 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0409 1.8432 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4946 2.2015 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8823 -2.1677 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2040 -1.9671 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6295 2.7079 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 2.1879 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7621 2.6584 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3524 3.6272 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7288 -0.8967 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5436 0.3982 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 0.7801 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7335 -2.6008 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 -3.6647 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4158 -0.4625 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0980 0.9975 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7503 0.9977 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2109 0.9027 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0045 -0.5749 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7247 0.1317 2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0017 0.8427 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5560 -0.8445 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 0.0665 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1880 -1.4858 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2499 -2.5688 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 -3.9406 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6165 2.1194 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 1.9337 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7103 -1.7140 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 18 2 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C20H30O2/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15-12-18(21)22-13-15/h12,16-17H,1,5-11,13H2,2-4H3/t16-,17-,20+/m0/s1
4.3 InChlKey
RUXYUBRFOACSMM-ABSDTBQOSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2CCC3=CC(=O)OC3)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CCC3=CC(=O)OC3)(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
