3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.6625 1.0904 -1.6613 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9563 -2.8710 0.5321 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4024 -0.4232 -0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 0.6812 -0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3853 1.6791 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2650 -0.6406 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1189 1.8861 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8797 0.6122 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2238 -0.5968 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5036 0.5990 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9230 -1.7720 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 -0.5452 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2842 0.6647 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0077 -1.7228 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3951 -1.8078 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2035 1.8522 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0411 -0.4664 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4027 -1.6584 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6591 -0.7302 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0018 1.9426 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2652 2.2269 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 2.6649 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5737 1.3235 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2659 2.5629 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5063 2.3838 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4217 -2.7096 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5502 -2.6698 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0422 0.4377 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8442 2.4876 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9761 -2.5492 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -0.6467 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2246 -0.0323 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9617 -1.7192 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 2.7584 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0809 1.8865 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8581 2.2079 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 3.1666 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6589 1.6852 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7505 -1.3017 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 28 1 0 0 0 0
2 15 2 0 0 0 0
3 17 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
16 21 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethenyl-7,10a-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthren-3-one
4.2 InChl
InChI=1S/C18H18O3/c1-4-14-11(3)17(20)9-15-13-5-6-16(19)10(2)12(13)7-8-18(14,15)21/h4-6,9,19,21H,1,7-8H2,2-3H3
4.3 InChlKey
YMHWAVLJEDKKGD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1CCC3(C2=CC(=O)C(=C3C=C)C)O)O
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
