3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 31 0 0 0 0 0 0 0999 V2000
-4.6369 -0.1102 -0.0009 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.3922 -1.9184 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5186 -0.6729 -0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0676 0.4410 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3759 -0.1034 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 -0.4185 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1145 1.8436 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5579 -1.5059 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4991 0.7562 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 0.1357 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 -1.8056 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4333 -2.3420 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0102 2.6796 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2993 2.1433 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 2.3669 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 0.2020 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 1.5182 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9648 -1.1805 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5754 -2.6049 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5537 -3.4239 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 3.7617 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1483 2.8241 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5793 3.4426 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0237 -3.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6663 0.8435 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 1.9826 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9677 -1.5978 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 3 2 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 2 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
13 14 2 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
15 18 2 0 0 0 0
15 24 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
M CHG 2 1 -1 3 1
4. 国际命名与标识
4.1 IUPAC Name
1-nitropyrene
4.2 InChl
InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
4.3 InChlKey
ALRLPDGCPYIVHP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=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
