3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.6680 -2.2821 -0.3116 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3200 0.6913 -0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2829 -1.8602 -0.4006 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4689 -0.2946 0.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1564 0.1114 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2754 -0.0306 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 1.4100 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 1.1312 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0599 -0.9751 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 2.5299 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4847 2.3927 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1201 1.5824 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4442 -0.7894 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 -1.2739 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9745 0.4899 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4831 1.0266 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3477 -1.3640 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1124 -0.2132 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 -2.9839 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0189 0.7016 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3223 3.5313 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 3.2918 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5491 2.5826 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4744 -2.2256 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 1.9225 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 -2.3410 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1973 -1.5356 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5281 -3.2816 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0470 -3.8907 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0404 -2.3811 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0848 0.8295 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8770 -0.2432 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6800 1.5375 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7311 -1.2299 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
14 24 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dimethoxyphenanthrene-2,6-diol
4.2 InChl
InChI=1S/C16H14O4/c1-19-13-8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(20-2)15(13)18/h3-8,17-18H,1-2H3
4.3 InChlKey
VUNWBEIDIFFPMG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3)O)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 黄药子 |
rhizome of Airpotato Yam |
Rhizoma Dioscoreae bulbiferae |
7. 相关靶点
8. 相关疾病
