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
-0.0552 2.6557 -0.6087 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4715 1.2685 -0.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4084 -1.0900 -0.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9082 0.3448 0.0237 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0841 -0.9582 0.3452 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4706 0.2014 -0.0480 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5749 -2.0795 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8354 -1.0073 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4159 1.5048 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0877 -2.2844 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4224 -0.6535 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 1.8492 0.5722 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2002 -1.4619 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0783 1.4562 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 0.6574 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 0.0791 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 -1.6908 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3102 0.8913 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1955 -0.1488 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 -1.4406 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6561 0.1229 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2470 0.7346 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9809 1.0491 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6259 0.6150 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2666 -1.8463 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 -3.0414 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9124 -1.2139 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6122 -0.7676 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0259 2.4012 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 1.2429 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 -2.6586 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3507 -3.0631 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4564 2.4484 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1985 -1.8032 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5460 -2.3285 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 -0.7101 2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 2.3701 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6856 1.5940 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 0.9360 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2557 0.0286 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8866 -0.8235 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 -2.7210 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6806 1.9082 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4393 3.4706 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3635 -2.2851 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8489 2.0519 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3333 0.8564 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 1.7122 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0727 0.0696 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0630 1.1856 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6250 0.6051 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5214 2.0373 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3494 -0.8556 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 44 1 0 0 0 0
2 14 1 0 0 0 0
2 46 1 0 0 0 0
3 21 1 0 0 0 0
3 53 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 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
15 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 2 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,9R,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
4.2 InChl
InChI=1S/C20H30O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,16-17,21-23H,5,8-9,11-12H2,1-4H3/t16-,17+,19+,20-/m1/s1
4.3 InChlKey
FTCCXIDYXDLLRK-LCLWPZTBSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CC(C3=C2C=CC(=C3)C(C)(C)O)O)C)CO
4.5 lsomeric SMILES
C[C@]1(CCC[C@]2([C@H]1C[C@H](C3=C2C=CC(=C3)C(C)(C)O)O)C)CO
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
