3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
3.1045 -1.6204 1.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3721 1.2210 2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6664 2.0666 0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8263 -0.9292 -0.4305 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7046 0.3179 -0.0510 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6432 -0.6108 0.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2565 0.1282 -0.0803 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3632 -2.1816 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6530 -1.1892 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 1.5772 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8631 -2.3955 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1297 0.7755 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 -1.2202 -1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -1.6768 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2817 1.7413 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9244 0.2169 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 -1.3520 0.2491 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8573 1.2475 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5592 1.0324 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 0.0882 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9285 0.4107 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4678 0.9381 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1633 1.4142 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4456 0.4975 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 -0.5956 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8423 -3.0844 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 -2.0926 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5073 1.5603 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6661 2.4685 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -1.1246 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7256 -1.3819 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1683 -3.2792 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 -2.6124 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3423 -0.4211 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -1.3691 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2687 -2.1434 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 -1.7318 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3757 -2.6629 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 2.7153 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0181 0.1790 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6888 1.1527 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6521 -0.6090 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8092 -2.0123 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 2.0563 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4859 -0.5014 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 -2.5585 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7478 1.9399 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5534 1.0752 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2717 0.2337 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0351 1.9060 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7509 1.0498 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2372 1.5736 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 2.3920 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 46 1 0 0 0 0
2 18 1 0 0 0 0
2 47 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 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
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aR,4bR,6S,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,16-,17+,19+,20+/m0/s1
4.3 InChlKey
DYNISIGUMYFVJW-OCBLOMHFSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=CCC3C(C2CC1O)(CCCC3(C)C(=O)O)C
4.5 lsomeric SMILES
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2C[C@@H]1O)(CCC[C@@]3(C)C(=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
