3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-3.0375 1.5321 1.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 -0.5714 1.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5420 -0.6578 -0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5414 0.4972 -0.6485 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8618 -0.3254 -0.9085 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0495 0.2173 -0.3455 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0733 -1.9960 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0284 1.8603 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3479 1.0632 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4570 -1.1744 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5176 -2.2931 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9244 -1.4274 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3565 2.1841 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3913 -0.8018 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 -0.9237 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7016 0.2759 -0.0329 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9579 1.2609 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6006 1.3121 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 0.3162 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0162 0.8946 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 -0.1669 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8157 -1.0759 1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4930 0.5607 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7102 -0.2804 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4483 -2.8340 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0050 -1.9752 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9331 1.8790 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6996 2.6751 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4721 -1.1510 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4790 -1.4293 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5952 -2.4745 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8302 -3.2256 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 -2.2707 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8833 -1.8302 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7164 3.1122 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 2.3879 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1973 -1.6860 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1064 0.0597 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 -0.9324 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0506 -1.7530 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4143 -0.6261 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7818 1.2838 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0169 1.0192 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8154 2.2781 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8690 2.3290 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3638 1.7030 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8223 0.1551 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 1.3241 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 0.2729 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2457 1.6158 2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 -1.3483 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4776 -1.5653 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 50 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 18 2 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 15 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
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 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 20 1 0 0 0 0
16 21 1 0 0 0 0
17 42 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
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 2 0 0 0 0
21 49 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,4bR,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20-/m1/s1
4.3 InChlKey
MHVJRKBZMUDEEV-XIHRTOKZSA-N
4.4 Canonical SMILES
CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C
4.5 lsomeric SMILES
C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CCC[C@@]3(C)C(=O)O)C)C=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
