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
-4.0703 -1.3282 -1.5319 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7917 -1.3434 -1.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6889 1.0073 0.3223 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5948 -0.0862 1.0311 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6266 0.3514 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9464 -0.3549 0.3211 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4549 1.7122 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8319 -1.3918 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3997 -0.4096 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7205 0.9491 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8857 2.0971 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5368 1.3297 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5869 -1.1310 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3373 2.0981 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8623 0.6686 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 0.1937 -0.1663 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8406 -1.3351 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7437 -0.4654 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 -1.0598 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3531 1.3811 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7090 -0.7797 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5291 -2.1033 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8708 0.3303 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 -0.4070 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4625 1.0913 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9280 2.6287 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7908 -2.0687 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3705 -1.9343 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1367 1.2887 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5967 0.8057 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 2.4949 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8804 2.9247 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 2.2342 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0384 1.6529 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0558 -2.0898 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 -0.5354 2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2833 1.7074 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2411 2.5107 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1988 2.9411 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6417 -0.1761 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4614 1.3734 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8864 -1.0510 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4706 -2.3664 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8780 -1.3436 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -0.9982 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 1.9235 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9801 1.0488 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 2.1007 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6534 -0.3757 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0226 -1.7792 -2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3276 -2.7364 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6078 -2.5956 -0.4109 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,4aR,4bS,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+/m0/s1
4.3 InChlKey
MHVJRKBZMUDEEV-FLFBIERCSA-N
4.4 Canonical 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
4.5 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
