3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-1.3078 -1.8672 -0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8406 -0.9689 -0.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0526 -1.1125 0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 2.7840 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6364 2.3225 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7280 1.7694 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 0.3892 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 0.9129 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0054 -0.0335 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4856 -0.5199 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0617 2.2039 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3714 0.5417 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 -1.3386 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8118 -0.0789 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 1.2805 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7388 -0.7597 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7586 -1.6971 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2361 -2.3700 -1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3869 -1.4579 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0670 3.7511 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6100 2.9306 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4550 3.0180 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 2.3465 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2956 3.2647 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1345 1.2777 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 -2.1085 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1286 1.6284 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0374 -2.7115 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 -3.4259 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 -1.8360 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2095 -2.2920 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5918 -0.3384 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1862 -2.1643 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8103 -0.6363 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 -1.9804 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
12 16 2 0 0 0 0
12 25 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 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
4. 国际命名与标识
4.1 IUPAC Name
5,6-dimethoxy-9,10-dihydrophenanthren-2-ol
4.2 InChl
InChI=1S/C16H16O3/c1-18-14-8-5-10-3-4-11-9-12(17)6-7-13(11)15(10)16(14)19-2/h5-9,17H,3-4H2,1-2H3
4.3 InChlKey
FGRIFUFOSXBECH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(CCC3=C2C=CC(=C3)O)C=C1)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
