3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.9050 -2.0541 0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4898 -1.3665 0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2594 1.2822 0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3786 -0.7832 0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 2.7264 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6447 2.2949 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 1.6235 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1922 0.2754 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 0.9608 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 -0.0299 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1855 -0.7170 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9799 1.9502 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5455 0.6977 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 -1.2634 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5433 -0.3848 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9398 0.9468 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 -0.5356 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1664 -1.5127 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8824 -2.6718 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4163 -1.4390 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0109 3.6243 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 2.9884 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4158 3.0686 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 2.2045 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2842 2.9936 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2318 1.4597 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1838 -2.0523 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5402 -2.4749 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 2.2501 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2745 -2.0979 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8971 -2.7867 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 -3.6663 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5431 -1.6864 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0026 -1.0349 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3405 -0.9172 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6593 -2.4929 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 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 16 1 0 0 0 0
3 29 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 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 18 2 0 0 0 0
14 27 1 0 0 0 0
15 16 2 0 0 0 0
17 18 1 0 0 0 0
18 28 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 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
4. 国际命名与标识
4.1 IUPAC Name
3,4-dimethoxy-9,10-dihydrophenanthrene-2,7-diol
4.2 InChl
InChI=1S/C16H16O4/c1-19-15-13(18)8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(15)20-2/h5-8,17-18H,3-4H2,1-2H3
4.3 InChlKey
NWPBSPADEDDKAO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2CCC3=C(C2=C1OC)C=CC(=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
7. 相关靶点
8. 相关疾病
