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
-2.6974 -0.6125 -1.7027 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6875 -0.5994 1.7062 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5990 0.9466 1.2383 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 0.9425 -1.2486 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7531 -3.9880 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7793 -3.9936 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4296 -2.8139 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 -2.7983 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 -1.6522 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 -1.6526 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8623 -2.8761 -1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8659 -2.8680 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2632 -0.5893 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2633 -0.5834 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 0.6481 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 0.6530 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 -1.7584 -2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -1.7444 2.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5956 1.4443 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5855 1.4573 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7670 2.6228 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 2.6346 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8557 2.9644 1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8493 2.9668 -1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7984 2.1001 1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7995 2.0949 -1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9227 3.5173 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9025 3.5375 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0054 -4.0321 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1579 -4.9135 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0373 -4.0361 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1854 -4.9144 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3113 -1.6017 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3297 -1.6108 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 -3.7651 -2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7233 -3.7570 2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 -1.7553 -3.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8242 -1.7355 3.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3095 1.1706 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 1.1891 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9572 3.8766 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 3.8760 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0592 2.3209 2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0654 2.3077 -2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8121 2.9347 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 4.1280 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6790 4.1847 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6823 4.5711 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1255 3.5447 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7932 3.2069 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
1 17 1 0 0 0 0
2 14 2 0 0 0 0
2 18 1 0 0 0 0
3 15 2 0 0 0 0
3 25 1 0 0 0 0
4 16 2 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 17 2 0 0 0 0
11 35 1 0 0 0 0
12 18 2 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 28 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methylpyridin-2-yl)-4-[2-[2-(4-methylpyridin-2-yl)pyridin-4-yl]ethyl]pyridine
4.2 InChl
InChI=1S/C24H22N4/c1-17-5-9-25-21(13-17)23-15-19(7-11-27-23)3-4-20-8-12-28-24(16-20)22-14-18(2)6-10-26-22/h5-16H,3-4H2,1-2H3
4.3 InChlKey
KLTATORHZNMNDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NC=C1)C2=NC=CC(=C2)CCC3=CC(=NC=C3)C4=NC=CC(=C4)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
