3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 30 0 0 0 0 0 0 0999 V2000
-3.6215 -2.3579 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6215 -2.3579 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9229 0.0948 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9229 0.0951 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7199 -0.0696 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7199 -0.0697 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4123 1.1694 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 1.1694 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6955 2.3686 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 2.3687 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5153 -1.2429 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5153 -1.2430 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8173 1.2035 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 1.2034 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 -1.1948 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 -1.1949 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5633 0.0290 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5632 0.0289 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2136 3.3259 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 3.3260 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 -2.2239 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0465 -2.2240 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3345 2.1622 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3345 2.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0037 -3.1090 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0037 -3.1090 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1961 1.0282 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1959 1.0286 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 14 2 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 15 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
phenanthrene-2,3,6,7-tetrol
4.2 InChl
InChI=1S/C14H10O4/c15-11-3-7-1-2-8-4-12(16)14(18)6-10(8)9(7)5-13(11)17/h1-6,15-18H
4.3 InChlKey
CGLAXEZXIRQOBS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=CC(=C(C=C2C3=CC(=C(C=C31)O)O)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
