3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-3.3046 1.9096 1.7786 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7168 0.4725 -0.1221 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9467 -0.8879 -0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2850 0.4039 -0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5106 -1.9088 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 -0.7130 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 1.5336 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0303 -2.0461 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5660 -0.6338 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3017 1.8338 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0489 -1.4976 -1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8484 1.7347 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9558 0.2038 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1296 0.6356 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 -1.6788 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5140 0.8318 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3464 -0.2135 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8055 -1.4698 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 0.0141 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1313 1.0427 1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4896 0.4332 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4198 0.8056 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2146 -1.6113 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0864 -2.9069 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 -0.8595 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5142 -0.4300 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7094 2.4762 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2441 1.2027 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3506 -2.4791 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3458 -2.7551 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 2.5404 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7594 2.3356 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6552 -0.8309 -2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4625 -2.4234 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0640 -1.7709 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9397 1.6878 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6062 2.6006 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6106 0.9409 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7965 -0.7899 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0438 0.3215 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0579 -2.6831 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9281 1.8210 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4357 -2.3042 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6673 2.7378 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2851 -0.9281 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7639 2.0429 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 1.1144 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6739 0.7488 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2898 -0.2991 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5752 0.4986 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1368 1.4092 -1.3267 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 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 22 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 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
19 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 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
4.2 InChl
InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1
4.3 InChlKey
WSKGRAGZAQRSED-SLFFLAALSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CO)C
4.5 lsomeric SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CO)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
