3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-3.8316 1.6009 1.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2095 0.9560 -0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7821 0.2448 0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1106 2.5112 0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2886 -1.5330 -0.5818 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6408 -0.2624 -0.7062 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1668 -0.4626 -0.3590 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0574 -2.1905 0.8264 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2433 -1.1138 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 -2.3992 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 0.5355 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7720 -1.0652 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8491 0.9094 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1031 -2.5451 -1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9549 -1.3235 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1268 1.9264 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7954 -3.5208 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3779 1.9646 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0818 -0.1354 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1149 1.1490 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 0.3377 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6323 -0.6017 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 1.5931 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3779 1.5431 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9711 1.8815 2.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3236 0.4246 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 -1.5179 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 -1.3400 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8835 -0.4065 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5237 -2.7718 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 -3.1796 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 -0.0005 -2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5482 0.6811 -2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9991 -0.5883 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4344 -1.9386 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0693 -2.0529 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 -3.2562 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7966 -3.1503 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8990 -0.9257 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 -2.3607 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0196 -1.3637 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 2.3211 -2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4005 2.6062 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8759 -3.4107 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6284 -3.8876 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 -4.2982 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9092 2.9136 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0116 -0.6171 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4591 0.7596 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6692 -1.1375 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6533 -1.3135 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3257 2.4901 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6130 2.2368 3.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5592 0.9717 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5831 2.6648 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 20 2 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 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 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 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
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
4.2 InChl
InChI=1S/C21H30O4/c1-14-8-10-21(3)16(19(23)24-4)6-5-7-17(21)20(14,2)11-9-15-12-18(22)25-13-15/h6,12,14,17H,5,7-11,13H2,1-4H3/t14-,17-,20+,21+/m1/s1
4.3 InChlKey
ZAOFNJDVAJQRBK-LPNJYYIDSA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)OC)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)OC)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
