3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
0.9861 -2.5772 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8723 0.0621 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 -0.2142 -0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5338 2.3264 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7764 2.2551 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3483 1.0667 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 0.9719 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -0.1807 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 -0.2216 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4895 -1.3292 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7491 1.1400 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9222 0.9648 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5273 -1.3960 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 -0.0147 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 -1.2466 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 -0.2146 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9255 -1.3921 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1005 3.2019 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3289 2.4577 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3920 3.1239 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 2.3031 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2368 2.1056 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4627 1.8879 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 -2.3403 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4948 -2.1396 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4640 -2.3149 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7088 -3.2231 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1357 0.9924 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2969 0.6869 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 27 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 29 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 10 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 22 1 0 0 0 0
12 16 2 0 0 0 0
12 23 1 0 0 0 0
13 17 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
17 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9,10-dihydrophenanthrene-2,4,7-triol
4.2 InChl
InChI=1S/C14H12O3/c15-10-3-4-12-8(5-10)1-2-9-6-11(16)7-13(17)14(9)12/h3-7,15-17H,1-2H2
4.3 InChlKey
FZQKVXUXKVNUBG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C3=C1C=C(C=C3)O)C(=CC(=C2)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
