3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
4.5935 -1.1935 -0.2087 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1111 2.1900 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 2.6493 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5239 0.7962 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 0.2396 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2307 1.6148 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5322 -0.1590 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8826 0.4471 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9526 -0.6881 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 2.0273 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 -1.4493 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2865 -0.2692 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2778 -0.8403 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5956 1.0861 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3194 -1.7856 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9376 1.4371 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7940 -2.1314 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4320 -1.2334 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 -2.7377 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9151 2.1862 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8949 2.9290 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 2.8252 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 3.6008 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8216 3.0849 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3057 -2.2078 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6261 1.4307 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6130 -2.7867 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6833 1.9230 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9213 0.9822 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 2.1965 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1500 -2.7539 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4159 -1.9111 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4083 -1.8125 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3991 -0.7180 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6707 -2.1257 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1729 -3.8191 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8796 -2.1738 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 35 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 6 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 13 2 0 0 0 0
8 16 1 0 0 0 0
9 12 2 0 0 0 0
9 17 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthren-2-ol
4.2 InChl
InChI=1S/C18H18O/c1-4-14-11(2)5-6-13-7-8-15-12(3)17(19)10-9-16(15)18(13)14/h4-6,9-10,19H,1,7-8H2,2-3H3
4.3 InChlKey
JNJQOXZGLGRCLN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(CCC3=C2C=CC(=C3C)O)C=C1)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
