3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-4.7581 -0.4087 0.6952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 -0.5351 -0.2847 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2564 0.6744 0.3126 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6284 -0.3655 -0.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7110 1.9656 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9567 0.9976 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6186 -1.8472 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2232 2.1742 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2541 0.3988 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 -2.1318 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4205 0.8825 1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 -0.5051 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2115 -1.4579 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 -0.9233 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1870 1.4549 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 -1.1497 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5560 1.2143 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 -0.0884 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 -0.3497 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7434 -0.6065 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3652 1.9372 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 2.8558 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0343 1.2005 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6767 0.9593 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 -2.7011 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 -1.8096 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 2.3515 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4578 3.0825 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8938 -2.5850 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2256 -2.8740 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 1.1658 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 1.6979 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1352 -0.0005 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1292 0.2807 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1789 -1.4733 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2510 -1.2472 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1953 -2.4493 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6434 -1.5198 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 2.4889 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 -2.1712 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2194 -0.5106 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2424 2.0566 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9404 -0.5062 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6689 -1.2366 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9945 0.4891 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 41 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 20 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 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 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 27 1 0 0 0 0
8 28 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 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
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aS,10aR)-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
4.2 InChl
InChI=1S/C18H26O/c1-13-5-7-15-14(11-13)6-8-16-17(2,12-19)9-4-10-18(15,16)3/h5,7,11,16,19H,4,6,8-10,12H2,1-3H3/t16-,17+,18+/m0/s1
4.3 InChlKey
YBLVFEZIDBFJET-RCCFBDPRSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)[C@]3(CCC[C@]([C@@H]3CC2)(C)CO)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
