3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-6.0645 3.0036 1.3765 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 -3.9069 -1.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 2.0445 -1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6079 0.9676 0.3474 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3327 -1.0516 -0.0207 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2081 -3.6942 1.0260 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 -1.2629 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1646 -0.5469 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8324 -0.2947 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5475 0.0928 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2261 0.3214 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 -1.8930 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0055 2.3024 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2370 -3.2672 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1096 -1.6181 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 -3.8126 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 -2.9792 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3890 2.9241 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9569 -0.6704 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4568 -3.5592 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6299 -0.0941 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 -0.3337 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1905 4.2333 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6599 0.8184 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3436 0.5789 -1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 1.1548 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1845 1.9013 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7539 0.6389 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7857 3.0195 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9244 0.4948 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9563 2.8754 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5255 1.6130 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4722 -2.0653 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4356 0.2349 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1717 -1.2537 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5994 -0.8202 2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0907 0.5076 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7768 0.6258 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3139 -0.6801 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9742 -0.4527 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2562 1.0338 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 -3.9124 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 -4.8877 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8701 2.3456 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3604 -0.3424 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 -0.7742 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4899 4.7122 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7271 4.8595 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 1.2686 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 0.8367 -2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -3.4068 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1439 -4.0851 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3190 -0.2459 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3462 4.0051 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3706 -0.4874 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4245 3.7461 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4374 1.5009 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 20 2 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 12 2 0 0 0 0
5 15 1 0 0 0 0
6 20 1 0 0 0 0
6 51 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
18 23 2 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide
4.2 InChl
InChI=1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31)
4.3 InChlKey
MZPVEMOYADUARK-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC(=O)N1CCC(CC1)C2=NC(=C(C=C2)C(=O)N)C3=CC=C(C=C3)OC4=CC=CC=C4
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
