3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
1.6269 -1.4548 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 -1.1756 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8084 -3.0263 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 0.6702 0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0192 -3.8165 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 -0.3938 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 1.4619 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2136 -0.9051 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6673 0.9855 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7533 -1.2393 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0931 2.8794 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 -0.6634 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8607 -1.1534 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8712 -1.1501 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0341 3.5701 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 3.5650 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1654 -1.6467 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1760 -1.6434 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8231 -1.8917 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2982 4.9397 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 4.9346 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8820 -0.7860 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 5.6219 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 -2.6648 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9815 -1.8150 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3369 -2.0287 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5858 -1.1735 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 1.6699 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3625 -0.9682 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3814 -0.9623 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0699 3.0533 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0493 3.0442 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6692 -1.8401 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6883 -1.8344 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8389 -2.2758 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 5.4750 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4175 5.4660 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 -0.1728 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9864 -0.1851 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 6.6883 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3343 -2.6566 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3092 -2.6669 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4855 -1.7951 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5940 -0.5265 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6188 -0.5164 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 25 2 0 0 0 0
4 7 2 0 0 0 0
4 12 1 0 0 0 0
5 24 3 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
16 21 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(3-cyano-4,6-diphenylpyridin-2-yl)oxyacetate
4.2 InChl
InChI=1S/C22H18N2O3/c1-2-26-21(25)15-27-22-19(14-23)18(16-9-5-3-6-10-16)13-20(24-22)17-11-7-4-8-12-17/h3-13H,2,15H2,1H3
4.3 InChlKey
PZNJITRXQKRPFY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)COC1=C(C(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)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
