3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
1.0629 -2.3798 0.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8047 0.4381 0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0211 -0.1702 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6197 0.0279 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 -0.0609 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 1.3009 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5842 1.1267 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4853 -1.0879 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4463 2.4475 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9421 2.3617 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5399 -1.2749 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6352 1.4214 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9886 1.0739 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 -0.9539 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4515 0.3013 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9369 -1.3133 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6614 -0.1383 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8748 -3.1201 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 3.4299 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 3.2801 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0873 -2.2383 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 2.4048 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5705 1.9893 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 -1.8306 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 -2.2694 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 -2.5325 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2774 -4.0075 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8457 -3.4489 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0274 1.3802 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3158 -1.0928 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 29 1 0 0 0 0
3 17 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
11 16 2 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxyphenanthrene-2,7-diol
4.2 InChl
InChI=1S/C15H12O3/c1-18-14-8-12(17)7-10-3-2-9-6-11(16)4-5-13(9)15(10)14/h2-8,16-17H,1H3
4.3 InChlKey
CJYQJCATAOEZRC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=CC(=C1)O)C=CC3=C2C=CC(=C3)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 |
| 山慈菇 |
Appendiculate Cremastra Pseudobulb or Common Pleio |
Pseudobulbus Cremastrae seu Pleiones |
7. 相关靶点
8. 相关疾病
