3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
3.8442 1.7106 0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 3.4756 0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1201 -0.0477 0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2410 -0.1425 -0.2074 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7578 -0.5382 0.1578 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3321 -1.2791 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 -1.8726 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 -2.5912 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5779 1.2026 0.4588 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4162 -2.9887 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1873 0.6047 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4879 -0.6981 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6282 -0.9186 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7661 -1.5447 1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2076 1.8971 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5867 2.2846 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6128 0.2048 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 3.0435 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4980 0.2815 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9092 -0.1213 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3164 -1.3470 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0180 0.6417 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6846 -1.2569 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2271 0.0560 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 -1.7135 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5613 -2.2517 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5050 -3.4180 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 -2.4814 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 1.1256 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 -3.2549 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1149 -3.8891 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3894 -1.3216 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 -1.1834 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3323 0.2648 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2299 -0.1677 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2742 -1.7979 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4026 -0.5476 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0306 -2.1126 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 -2.1538 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9930 -0.6210 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 -0.7762 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0239 0.8508 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8568 1.7693 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 3.4060 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 3.8723 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 2.8067 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4890 1.2988 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 -0.3806 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7110 -2.1985 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2003 1.6360 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4525 -1.9302 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 43 1 0 0 0 0
2 16 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 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 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
4.2 InChl
InChI=1S/C20H28O3/c1-13-15(7-6-14-8-11-23-12-14)20(4)10-5-9-19(2,3)18(20)17(22)16(13)21/h8,11-12,17-18,22H,5-7,9-10H2,1-4H3/t17-,18-,20+/m0/s1
4.3 InChlKey
WTPSYXFTGTUODI-CMKODMSKSA-N
4.4 Canonical SMILES
CC1=C(C2(CCCC(C2C(C1=O)O)(C)C)C)CCC3=COC=C3
4.5 lsomeric SMILES
CC1=C([C@]2(CCCC([C@@H]2[C@H](C1=O)O)(C)C)C)CCC3=COC=C3
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
