3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
-3.5124 -0.5484 -0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3097 1.6395 -1.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0427 0.3982 0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -0.6242 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5230 0.4773 -0.2182 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7200 0.3503 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3964 0.1271 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1946 0.3761 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9173 0.0722 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4899 0.5695 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3530 -1.0788 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9846 0.6662 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1246 -0.5674 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 -0.9873 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 -0.1662 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 -0.6046 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0773 -1.0059 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1695 -0.1849 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6906 0.4174 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9191 0.4572 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0047 -0.7620 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9907 1.6166 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 -0.7419 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6050 1.6365 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6956 -0.8616 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1850 -0.6710 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0674 1.2937 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9783 -0.4506 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0326 -0.8035 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1303 0.9418 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8562 -0.5596 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9001 1.1825 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2999 1.0178 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3580 -0.0591 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7244 -0.2471 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8397 1.4958 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1180 -0.8932 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4389 -1.2058 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8873 -2.0213 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7463 -1.3017 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 0.1611 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7049 -1.3357 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2647 0.1286 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4836 -1.7276 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5196 2.5383 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1253 -1.6786 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0675 2.5753 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3425 -1.5697 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5355 -1.2612 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5803 0.0422 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3960 -0.2583 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7189 -1.6194 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 5 2 0 0 0 0
4 16 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[(4-ethoxyphenyl)diazenyl]phenyl] heptanoate
4.2 InChl
InChI=1S/C21H26N2O3/c1-3-5-6-7-8-21(24)26-20-15-11-18(12-16-20)23-22-17-9-13-19(14-10-17)25-4-2/h9-16H,3-8H2,1-2H3
4.3 InChlKey
KULYLNKSNZKYIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC(=O)OC1=CC=C(C=C1)N=NC2=CC=C(C=C2)OCC
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
