3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.0014 1.9414 -1.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3732 -3.3999 -0.2842 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4182 -3.3679 -0.3631 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 -0.4204 1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 0.4031 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2407 0.4071 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2741 0.9114 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2680 0.9123 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 1.3155 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 1.0010 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 0.9999 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 0.6521 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 0.6514 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2140 -0.6483 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 -0.6379 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5371 1.6299 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5114 1.6186 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4884 -0.9781 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4989 -0.9673 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8115 1.3000 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7833 1.2891 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2871 -0.0039 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2771 -0.0037 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9764 -2.3140 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0061 -2.2914 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 -1.3323 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 -0.7362 2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1234 -0.2202 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2893 1.2624 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 1.2676 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1103 -0.2134 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4042 1.3598 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 1.3541 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 -1.4065 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 -1.3877 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1781 2.6495 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1384 2.6296 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4332 2.0586 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3891 2.0394 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2825 -0.2456 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2706 -0.2451 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 24 3 0 0 0 0
3 25 3 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 23 2 0 0 0 0
19 25 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(E)-[(3E)-3-[(3-cyanophenyl)methylidene]-2-oxocyclohexylidene]methyl]benzonitrile
4.2 InChl
InChI=1S/C22H16N2O/c23-14-18-6-1-4-16(10-18)12-20-8-3-9-21(22(20)25)13-17-5-2-7-19(11-17)15-24/h1-2,4-7,10-13H,3,8-9H2/b20-12+,21-13+
4.3 InChlKey
LENALXRGKSPEKI-ZIOPAAQOSA-N
4.4 Canonical SMILES
C1CC(=CC2=CC(=CC=C2)C#N)C(=O)C(=CC3=CC(=CC=C3)C#N)C1
4.5 lsomeric SMILES
C1C/C(=C\C2=CC(=CC=C2)C#N)/C(=O)/C(=C/C3=CC(=CC=C3)C#N)/C1
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
