3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
0.4874 1.5175 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4873 1.5174 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 -1.5180 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4879 -1.5181 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 0.7045 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7330 0.7043 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 -0.7045 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7331 -0.7046 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9306 1.3882 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9303 1.3882 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -1.3880 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9306 -1.3879 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1087 -0.6942 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1087 0.6949 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1090 0.6947 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 -0.6943 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0191 1.1788 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 2.5561 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0191 1.1785 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 2.5561 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7863 -2.5566 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0199 -1.1796 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 -2.5568 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 -1.1799 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 2.4757 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9519 2.4758 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9518 -2.4755 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9523 -2.4754 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0232 -1.2391 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 1.2402 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0236 1.2398 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0232 -1.2394 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 6 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene
4.2 InChl
InChI=1S/C16H16/c1-2-6-14-11-12-16-8-4-3-7-15(16)10-9-13(14)5-1/h1-8H,9-12H2
4.3 InChlKey
PCQPMHABIFETBJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=CC=CC=C2CCC3=CC=CC=C31
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
