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
-4.8642 -0.9053 -1.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 -2.1519 -1.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4879 0.9144 0.5363 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4218 -0.2901 0.1516 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9364 0.0333 -0.0428 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9861 0.4367 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 2.0585 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1426 -1.4887 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1050 1.2605 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3180 -0.8648 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2333 2.4464 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 -1.9564 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 1.4948 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 1.4465 1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7493 -1.3631 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 -0.3745 -0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4860 1.0232 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 0.2051 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 -1.1370 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 -0.8119 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6538 -0.3675 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 0.3919 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0729 -0.6000 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4091 1.7591 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1906 2.9578 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7991 -2.3430 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3231 -1.2197 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1522 1.5888 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 0.9815 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5838 2.8785 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3443 3.2345 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3459 -2.6566 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 -2.5230 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 1.8571 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8633 2.3575 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 0.6783 2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 2.2578 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6877 1.8725 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0431 -1.6005 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 -2.3120 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1938 1.7711 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 0.9989 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8268 0.3298 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6675 -0.6701 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4704 1.0843 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3144 -0.8904 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4305 -1.7943 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9494 -0.1011 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9221 -1.0218 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2814 -1.6515 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2759 0.3442 -3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1598 1.0721 -1.9373 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 6 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 5 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 18 1 0 0 0 0
5 19 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 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 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 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,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-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/h5,16H,1,6-13H2,2-4H3,(H,21,22)/t16-,18+,19-,20-/m1/s1
4.3 InChlKey
BFPAVSSBPLQXJZ-GSEOLPGOSA-N
4.4 Canonical SMILES
C[C@@]1(CCC2=C(C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C
4.5 lsomeric SMILES
-
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
