3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-4.1650 1.8158 2.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5314 0.7297 0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0076 0.8641 -0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9996 2.0992 -0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3499 -0.2545 1.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3320 -1.3834 -0.8769 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1493 -0.0769 -0.5326 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6745 -0.2671 -0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5727 -2.4424 0.2585 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7609 -1.3289 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 -2.6380 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9797 1.0908 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1836 -1.0268 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 1.0844 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6446 -1.9537 -2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5690 -0.6944 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 2.4067 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0520 -3.8212 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6945 2.2671 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 -0.5455 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4489 1.1734 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0591 -0.1786 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 0.8419 -0.4360 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0125 -0.6989 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2611 -0.0338 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 2.9709 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7436 0.2918 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 -2.0905 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 -1.5531 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 -0.9303 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 -3.3157 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5756 -3.1356 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5218 0.8883 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 1.2454 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7824 -1.9042 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 -0.2878 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1297 -2.6609 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6819 -1.1703 -3.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5819 -2.5087 -2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 -1.6726 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5326 0.0215 -2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6204 -0.7752 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6869 3.1178 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 2.8456 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1331 -3.7553 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1120 -4.4851 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 -4.3074 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1382 3.2003 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 -1.3061 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0910 0.3506 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5053 0.5294 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9205 -1.4599 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9513 1.8975 2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6923 3.9328 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6238 2.5646 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 3.1310 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 53 1 0 0 0 0
2 21 2 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 20 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5S,6R,8aR)-5-[2-(2-methoxy-5-oxo-2H-furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C21H30O5/c1-13-8-10-21(3)15(18(23)24)6-5-7-16(21)20(13,2)11-9-14-12-17(22)26-19(14)25-4/h6,12-13,16,19H,5,7-11H2,1-4H3,(H,23,24)/t13-,16-,19?,20+,21+/m1/s1
4.3 InChlKey
FYZIMPKKBJIMEN-RFZNXHICSA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC3=CC(=O)OC3OC)CCC=C2C(=O)O)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3OC)CCC=C2C(=O)O)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
