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
-4.9607 -1.3109 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4214 2.0812 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1410 2.3907 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8554 0.6491 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9274 1.3574 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5589 0.0053 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8778 -0.3651 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 0.3320 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 1.7391 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5888 -0.9251 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3282 -1.6866 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 0.7944 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9313 -0.5346 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6376 -0.9862 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 -1.9931 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2636 1.3912 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7009 1.2440 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9520 -1.5474 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1880 -2.6353 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1790 2.7962 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2629 2.2429 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 3.3901 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 2.4038 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5368 2.7807 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3482 -1.9691 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6304 -2.5083 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9991 -3.0276 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3255 2.0215 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2637 0.9859 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0304 2.0139 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1539 1.1040 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2773 0.6889 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 2.3066 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5895 -1.3766 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0526 -2.2714 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9856 -3.3221 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5982 -2.8517 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 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 5 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 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
9 12 2 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 25 1 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 15 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 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 2 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
6-ethenyl-1,7-dimethyl-9,10-dihydrophenanthren-2-ol
4.2 InChl
InChI=1S/C18H18O/c1-4-13-10-17-14(9-11(13)2)5-6-15-12(3)18(19)8-7-16(15)17/h4,7-10,19H,1,5-6H2,2-3H3
4.3 InChlKey
ZKHJYNKTVQGQSJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1C=C)C3=C(CC2)C(=C(C=C3)O)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
