3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
4.6692 -0.7687 -0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0274 1.0053 0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8481 2.2724 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 0.9186 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4018 2.5955 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9317 0.1243 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3967 1.4605 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5292 -0.1340 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 0.7034 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8941 -0.9008 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7702 1.7407 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0961 -1.3822 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 -0.6133 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3262 -0.5452 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6992 0.7051 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 -1.5850 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7317 1.7974 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6016 -2.3180 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 -1.6991 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0083 -2.8436 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4065 -0.5334 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5640 3.0805 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6103 2.2692 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8511 3.5166 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1335 2.7760 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1060 2.7740 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5343 -2.2059 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 -2.5552 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8429 2.5223 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 1.4346 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 2.3093 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8815 -2.9914 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1635 -2.3862 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3227 -1.3239 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2423 -2.2565 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1351 1.9711 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8274 -3.9114 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 -2.2288 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4661 -0.7004 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0925 -1.2309 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2770 0.4977 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 36 1 0 0 0 0
3 4 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 8 2 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 16 2 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-ethenyl-7-methoxy-3,8-dimethyl-9,10-dihydrophenanthren-2-ol
4.2 InChl
InChI=1S/C19H20O2/c1-5-14-11(2)17(20)10-13-6-7-15-12(3)18(21-4)9-8-16(15)19(13)14/h5,8-10,20H,1,6-7H2,2-4H3
4.3 InChlKey
KGLVYONNJLOYTL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)OC
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
