3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-3.1814 -2.0467 -0.6347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7493 -0.3439 0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6662 -0.7112 -1.5306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9475 0.3288 2.3404 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1421 3.4461 -0.9631 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6361 1.7735 0.4124 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4806 -0.6598 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 -1.5832 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6485 -0.5734 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3792 -1.2118 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8793 -1.0392 1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8515 -1.6775 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4504 0.2574 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0637 0.0956 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 -1.2627 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0281 -0.1641 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7639 -0.1746 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2099 0.1070 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 0.8670 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3250 0.0204 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4598 -1.8296 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3308 0.9097 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5163 0.3425 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5808 -1.0270 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1656 1.2609 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6553 0.4143 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0756 1.0346 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2264 2.3127 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6888 1.1340 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5902 -0.1517 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2309 -1.2993 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7384 -0.9827 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9298 -2.1069 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0219 1.1717 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3902 -0.4674 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2979 0.5563 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1629 1.0604 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0185 -0.4607 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5158 -2.8960 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4967 -1.4859 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4936 1.7434 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3643 0.2380 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1114 1.3411 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 28 3 0 0 0 0
6 29 3 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 2 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 25 1 0 0 0 0
19 37 1 0 0 0 0
20 26 2 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
phenacyl 4-(3,4-dicyanophenoxy)benzoate
4.2 InChl
InChI=1S/C23H14N2O4/c24-13-18-8-11-21(12-19(18)14-25)29-20-9-6-17(7-10-20)23(27)28-15-22(26)16-4-2-1-3-5-16/h1-12H,15H2
4.3 InChlKey
QEFAXPUDVMQLNN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)COC(=O)C2=CC=C(C=C2)OC3=CC(=C(C=C3)C#N)C#N
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
