3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
22 24 0 0 0 0 0 0 0999 V2000
1.2530 0.6771 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2530 -0.6772 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2530 0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2530 -0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6144 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6144 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7539 0.7763 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 -0.7763 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7538 0.7763 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7539 -0.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 2.2440 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 2.2452 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -2.2453 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -2.2440 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2072 1.2274 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2079 1.2279 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2075 -1.2274 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 -1.2279 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2074 1.2276 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2077 1.2278 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2075 -1.2274 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2076 -1.2278 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tricyclo[6.2.0.03,6]deca-1(8),3(6)-diene
4.2 InChl
InChI=1S/C10H12/c1-2-8-6-10-4-3-9(10)5-7(1)8/h1-6H2
4.3 InChlKey
CDFSMHKHGXCGNB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C1CC3=C(C2)CC3
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