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
3.5629 2.1493 -0.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6409 0.3166 -1.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5902 -0.8891 0.2967 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5477 0.3213 0.0208 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8340 -0.5412 -0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0647 0.0738 0.3353 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1216 -2.1856 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2765 0.8992 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9983 1.6194 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9364 -1.5311 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4502 -1.4171 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 -2.1559 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 -1.1586 1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7524 0.2604 -0.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6761 1.2503 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3168 -1.1781 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4504 1.8485 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5634 0.6184 1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8514 0.8254 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9844 0.4123 1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0511 0.5687 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1884 -0.1070 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4823 0.4778 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 -0.6417 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5515 -2.4092 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9554 -3.0509 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5336 2.4975 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 1.6145 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0174 -1.5651 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6769 -2.5458 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3259 -1.9112 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5105 -1.5496 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 -1.6855 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9574 -3.1846 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4561 -1.3097 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0177 -0.3412 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0867 -2.0722 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9411 2.2705 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6586 1.2638 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2930 -1.3049 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0377 -1.9132 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8131 2.8654 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6323 0.4069 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 1.7043 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0392 0.1618 2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0523 0.3310 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4156 1.3923 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6637 -0.3538 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0725 1.3923 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0629 2.6539 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0868 0.1709 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 -0.9401 0.1018 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 13 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 15 1 0 0 0 0
8 17 2 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 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 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
15 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
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,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-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/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1
4.3 InChlKey
MXYATHGRPJZBNA-KRFUXDQASA-N
4.4 Canonical SMILES
CC1(CCC2C(=CCC3C2(CCCC3(C)C(=O)O)C)C1)C=C
4.5 lsomeric SMILES
C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)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
