3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
25 27 0 0 0 0 0 0 0999 V2000
1.5393 2.9004 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 -0.6709 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 -0.5252 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 0.4916 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 0.7778 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 1.7574 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5946 1.8983 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2387 -1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 -1.6119 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7821 0.3830 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8235 0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6331 -2.0127 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 -1.4225 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4050 -0.8613 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6845 -0.1391 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0313 2.8962 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6860 -2.8547 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 -2.6401 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4176 1.2663 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 1.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 -2.9884 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8252 -2.2818 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 -0.9292 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7594 0.0132 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 3.6750 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 25 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 2 0 0 0 0
3 5 1 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 7 2 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
12 21 1 0 0 0 0
13 15 2 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
phenanthren-9-ol
4.2 InChl
InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H
4.3 InChlKey
DZKIUEHLEXLYKM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)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