3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-2.7208 1.9625 0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1547 0.6876 -0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2191 -3.9719 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5622 0.5874 0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0793 0.0243 0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2032 -0.5456 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 -0.9762 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5651 3.1160 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3758 -0.3460 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5017 -2.3223 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 0.2485 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 -0.9252 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8456 -2.6638 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8070 -1.6627 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8590 0.2836 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 0.6632 -1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4570 -0.5106 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7970 4.2222 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 3.5307 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3363 0.7405 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8748 0.8678 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9282 1.9357 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1799 -4.9456 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4588 2.9016 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2978 -3.0500 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 0.5516 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8362 -1.5444 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8581 -1.9207 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2407 1.2811 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 -0.8501 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3991 5.1314 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4986 3.8991 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8742 4.4644 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6080 4.4272 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 2.7281 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1035 3.7299 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2206 1.2022 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3539 -0.0774 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6121 1.6540 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4650 2.8840 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5080 2.0928 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 -5.9309 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6471 -4.8748 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5018 -4.8937 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 20 2 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 14 2 0 0 0 0
9 20 1 0 0 0 0
10 13 2 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 17 2 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 6-(4-ethoxyphenyl)-4-methoxypyridine-2-carboxylate
4.2 InChl
InChI=1S/C18H21NO4/c1-5-22-14-8-6-13(7-9-14)16-10-15(21-4)11-17(19-16)18(20)23-12(2)3/h6-12H,5H2,1-4H3
4.3 InChlKey
VYEIBLWRGBQRPI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)C2=NC(=CC(=C2)OC)C(=O)OC(C)C
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
