3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
-4.7921 -0.9014 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7920 0.9018 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6970 -0.1278 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6969 0.1276 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6130 0.9500 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6130 -0.9500 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1715 -1.4601 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 1.4600 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9894 0.6808 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9895 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 2.2633 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1244 -2.2634 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2490 -2.5150 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 2.5150 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5540 -1.6964 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 1.6963 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 -0.6330 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 0.6330 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0008 1.7879 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0008 -1.7879 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 3.1296 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 -3.1249 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 -3.5481 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5912 3.5480 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9353 -2.7159 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9271 2.7190 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1273 2.1851 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7071 2.5997 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9815 1.4835 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0367 -1.4356 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8843 -2.4100 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 -2.4089 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2533 -0.2416 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9240 1.8653 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 33 1 0 0 0 0
2 18 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 2 0 0 0 0
8 14 1 0 0 0 0
8 16 2 0 0 0 0
9 17 2 0 0 0 0
9 19 1 0 0 0 0
10 18 2 0 0 0 0
10 20 1 0 0 0 0
11 14 2 0 0 0 0
11 21 1 0 0 0 0
12 13 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,6-dimethylpyrene-2,7-diol
4.2 InChl
InChI=1S/C18H14O2/c1-9-13-5-3-12-8-16(20)10(2)14-6-4-11(7-15(9)19)17(13)18(12)14/h3-8,19-20H,1-2H3
4.3 InChlKey
YVIRWYDEYOKIRX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C2C=CC3=C4C2=C1C=CC4=CC(=C3C)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
