3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
18 19 0 0 0 0 0 0 0999 V2000
0.0000 -0.7076 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7076 -0.0001 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.2250 -1.3944 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.2250 1.3944 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
1.2250 -1.3945 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
1.2251 1.3945 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.4327 -0.6959 0.0001 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.4327 0.6959 0.0001 C 1 0 0 0 0 0 0 0 0 0 0 0
2.4327 -0.6959 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
2.4327 0.6959 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.2489 -2.4821 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 2.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 -2.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 2.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3733 -1.2391 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3733 1.2391 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3733 -1.2391 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3733 1.2390 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 9 2 0 0 0 0
5 13 1 0 0 0 0
6 10 2 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
M ISO 8 1 13 2 13 3 13 4 13 5 13 6 13 7 13 8 13
M ISO 2 9 13 10 13
4. 国际命名与标识
4.1 IUPAC Name
naphthalene
4.2 InChl
InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1
4.3 InChlKey
UFWIBTONFRDIAS-IIYFYTTLSA-N
4.4 Canonical SMILES
C1=CC=C2C=CC=CC2=C1
4.5 lsomeric SMILES
[13CH]1=[13CH][13CH]=[13C]2[13CH]=[13CH][13CH]=[13CH][13C]2=[13CH]1
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