3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 36 0 0 0 0 0 0 0999 V2000
2.0016 0.0000 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 -0.7102 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 0.7102 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 -1.1386 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 1.1386 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3947 0.0000 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3662 -1.4251 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 1.4251 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 0.7145 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8147 -2.3809 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8147 2.3809 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0081 -1.2680 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0081 1.2680 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 -2.4392 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 2.4392 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8062 -1.3963 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 1.3963 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0129 -0.6958 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0130 0.6958 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3535 -2.5114 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3536 2.5114 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 -3.2962 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 3.2962 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0917 -1.3546 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0917 1.3546 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 -3.4090 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 3.4090 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8347 -2.4842 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8348 2.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9540 -1.2384 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9540 1.2383 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 2 0 0 0 0
3 5 1 0 0 0 0
3 8 2 0 0 0 0
4 11 2 0 0 0 0
5 12 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 17 2 0 0 0 0
10 18 2 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 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
benzo[k]fluoranthene
4.2 InChl
InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H
4.3 InChlKey
HAXBIWFMXWRORI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1
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
