3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
3.0420 1.3728 1.3070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7552 -0.7914 1.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8213 -1.5690 0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9690 0.4991 -0.5226 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0346 -0.5679 0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4792 0.1128 -0.6040 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2797 -1.9285 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6921 1.8960 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 -1.2892 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7480 -2.3462 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4383 -0.1152 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 -0.7417 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7331 2.3288 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7716 1.2472 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 1.1041 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1667 0.1489 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4927 -1.0439 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1226 1.6337 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8287 -0.6447 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 0.6944 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6442 0.5485 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -1.8760 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2779 -2.7369 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3688 2.6562 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 1.9138 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 -1.6263 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3706 -1.2374 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0990 -2.5804 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 -3.2792 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2938 -1.0817 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1049 0.1809 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3910 -1.4947 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7624 2.6732 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9952 3.1856 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3182 2.1153 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3068 0.7725 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8244 1.1795 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 -2.0979 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3824 2.6803 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1783 1.0216 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 1.4154 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6809 -1.1194 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 41 1 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 42 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 21 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 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 22 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1
4.3 InChlKey
VJILEYKNALCDDV-OIISXLGYSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC3=C2C=C(C=C3)O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)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
