3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
1.0124 -2.3939 -0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 0.3878 -0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0255 -0.1847 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 2.5381 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8863 2.3208 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2637 1.2916 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6430 0.0207 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5958 1.0666 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 -0.0625 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4766 -1.1116 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6616 1.4083 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9975 1.0149 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5417 -1.2144 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 0.2701 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8692 -0.9879 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6658 -0.1420 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 -1.2532 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8750 -2.9687 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 3.3756 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 2.8085 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5299 3.1982 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6747 2.2268 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1200 2.3945 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5678 1.8820 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0503 -2.0989 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4964 -1.8765 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4470 -2.1588 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0513 1.3313 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2703 -2.3305 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8593 -3.1349 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3730 -3.9344 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3181 -1.0625 -0.3826 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 28 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 19 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 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 15 2 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
17 27 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
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-9,10-dihydrophenanthrene-2,7-diol
4.2 InChl
InChI=1S/C15H14O3/c1-18-14-8-12(17)7-10-3-2-9-6-11(16)4-5-13(9)15(10)14/h4-8,16-17H,2-3H2,1H3
4.3 InChlKey
OPPGAHUCKDKQJR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C3=C(CC2)C=C(C=C3)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 手掌参 |
Conic Gymnadenia Equivalent plant: Coeloglossum vi |
Gymnadenia conopsea |
7. 相关靶点
8. 相关疾病
