3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
0.3098 -1.0130 -1.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 -1.8566 0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0980 1.8067 0.7605 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7030 2.6248 -0.4498 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 -1.8181 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8982 -2.5870 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5136 -0.3790 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 -1.5754 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 -1.3413 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7359 0.3671 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1957 -0.8559 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6536 -0.6218 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3036 -1.7188 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5833 -1.2164 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0713 0.0453 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2676 1.1378 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4906 -1.4727 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9201 -0.3292 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7345 -0.8418 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1640 0.3017 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3839 0.3155 1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 0.6997 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4401 1.8326 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5512 1.0468 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4746 0.0856 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0401 2.6693 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5271 1.9583 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7017 0.7395 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7625 1.9962 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6930 -3.2040 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0301 -3.3069 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7834 -1.9457 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8090 -1.5172 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8486 -0.7170 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8452 -0.2448 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1622 -2.4836 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7904 1.2375 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2379 -2.1573 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2746 -0.0852 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 -1.0499 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3961 0.9643 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0402 -0.2870 2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0989 1.0348 2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4366 -0.9107 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7094 2.5235 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2874 2.0502 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9606 3.1533 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3408 3.4536 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5843 0.2778 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6964 2.5475 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
2 36 1 0 0 0 0
3 23 2 0 0 0 0
3 24 1 0 0 0 0
4 27 1 0 0 0 0
4 29 2 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
9 12 2 0 0 0 0
9 33 1 0 0 0 0
10 16 2 0 0 0 0
10 21 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 27 2 0 0 0 0
23 26 1 0 0 0 0
24 43 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(2-methylpyridin-4-yl)phenyl]-N-(4-pyridin-3-ylphenyl)acetamide
4.2 InChl
InChI=1S/C25H21N3O/c1-18-15-22(12-14-27-18)20-6-4-19(5-7-20)16-25(29)28-24-10-8-21(9-11-24)23-3-2-13-26-17-23/h2-15,17H,16H2,1H3,(H,28,29)
4.3 InChlKey
KHZOJCQBHJUJFY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=CC(=C1)C2=CC=C(C=C2)CC(=O)NC3=CC=C(C=C3)C4=CN=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
