3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
5.0692 0.8119 0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 0.5823 -0.0852 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5607 -0.7332 0.2327 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6900 0.4193 0.5666 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1221 -0.6891 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 1.7908 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 -1.9562 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6978 0.6179 0.6242 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3825 -0.8484 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9453 1.8750 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 -2.1153 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5725 1.6842 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5996 0.8440 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5558 -0.8360 -1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7703 -1.8896 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0497 1.3886 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5988 0.3112 -0.2791 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6640 -0.8764 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7584 0.8719 -1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9560 -0.1212 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1513 -1.1316 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 -0.8643 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5431 0.2725 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 1.7300 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 2.7307 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3961 -2.8793 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 -1.8781 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6535 0.5389 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0814 2.0689 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 2.7465 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 -2.4281 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 -2.9335 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4758 2.1495 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2379 2.4368 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 0.1040 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1588 1.8261 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5525 0.8483 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0466 -1.6669 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3889 0.0685 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6309 -1.0428 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 -2.8494 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8644 -1.8219 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4614 -1.9165 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1635 1.0677 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6259 2.3182 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0657 -1.8145 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3858 1.5990 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 1.7737 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 1.1357 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 0.1405 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8225 0.4597 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1571 -1.3645 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3489 -1.7372 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 47 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 18 2 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 16 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 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 46 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 2 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aR,4bS,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
4.2 InChl
InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15-,16-,17-,19-,20+/m0/s1
4.3 InChlKey
ATQOOBSXQVRQPY-VDWQKOAOSA-N
4.4 Canonical SMILES
CC1(C2CCC3=CC(CCC3C2(CCC1O)C)(C)C=C)C
4.5 lsomeric SMILES
C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)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
