3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
1.7646 0.1706 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6744 -0.4304 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3388 0.5296 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7997 0.5988 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7781 0.1817 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8652 -1.6421 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 1.7770 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 1.9144 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5790 -0.3264 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3418 2.3969 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1459 -2.3520 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 -1.7628 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5549 0.4245 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 -0.3870 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 0.0963 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7028 -0.7154 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 -0.4737 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4113 1.0019 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1667 -0.5497 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1388 -2.0788 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 2.4561 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 2.5017 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2712 -0.0582 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2976 3.3900 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0819 -3.4330 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 0.8675 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7519 -0.5796 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2574 -2.3788 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5194 0.2844 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1498 -1.1587 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5401 -0.7292 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 3 1 0 0 0 0
2 6 2 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
5 13 2 0 0 0 0
5 14 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenylbicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene
4.2 InChl
InChI=1S/C17H14/c1-2-9-15(10-3-1)17-12-6-8-14-7-4-5-11-16(17)13-14/h1-12H,13H2
4.3 InChlKey
LZCZLAUBKGZQLS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=CC=CC=C1C(=CC=C2)C3=CC=CC=C3
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
