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
3.2116 1.8565 1.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5577 0.0244 1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8191 -1.0304 0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4439 0.4404 -0.4877 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9125 -0.8860 0.1746 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9952 0.5459 -0.6243 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5403 -2.0791 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7697 1.6623 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5508 -0.7183 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 -2.0180 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6317 -0.9102 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7307 1.6407 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 -1.0217 1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3764 0.2855 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4046 1.7610 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6878 0.7510 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 -2.1239 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7825 0.2349 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5941 1.4885 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4584 -0.9783 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7369 -2.1579 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 1.7336 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 1.4993 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0801 0.4204 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1294 -2.1124 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2788 -3.0360 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 2.6080 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9074 1.6754 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 -0.7150 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2464 -0.7162 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 -2.1635 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4160 -2.8582 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9029 2.0123 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 2.3470 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3339 -1.0378 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 -0.2205 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8691 -1.9617 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4890 1.7731 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9218 1.7262 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 2.7236 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 -3.0694 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 2.3818 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2437 -3.1158 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 2.0050 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3161 1.0200 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9461 2.7299 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 1.6958 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8124 1.2860 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8816 2.4901 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2612 0.7830 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1038 -1.9574 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 44 1 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 51 1 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 24 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 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 14 2 0 0 0 0
11 17 1 0 0 0 0
12 14 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 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 21 2 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
21 43 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,10aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H28O3/c1-12(2)17-13-6-9-16-19(3,14(13)7-8-15(17)21)10-5-11-20(16,4)18(22)23/h7-8,12,16,21H,5-6,9-11H2,1-4H3,(H,22,23)/t16-,19-,20+/m1/s1
4.3 InChlKey
ODFSGGBGOKCJFA-AHRSYUTCSA-N
4.4 Canonical SMILES
CC(C)C1=C(C=CC2=C1CCC3C2(CCCC3(C)C(=O)O)C)O
4.5 lsomeric SMILES
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)O
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
