3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
7.5736 3.9391 -0.4566 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.5609 2.9297 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6059 -1.3095 -1.8306 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4189 0.0351 0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0967 1.1330 0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 -1.8663 1.1886 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 -2.1294 0.1603 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0858 -0.8313 -1.2205 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8519 2.1017 0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5265 -0.6742 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 1.3444 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8588 -0.3115 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9168 1.9886 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 -0.4995 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3585 1.7138 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2556 -0.2302 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6872 -1.3162 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5237 0.7603 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9776 -0.7780 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6284 -1.5822 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9202 -2.7412 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1358 -1.8678 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6706 -1.9693 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5751 -0.4979 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 -1.2999 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3551 -0.2964 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9802 -1.6050 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5472 0.5211 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9054 0.1096 2.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4664 1.8836 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7789 -0.0519 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6373 2.6232 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8912 0.7743 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5509 -0.4122 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3972 -1.7605 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8582 1.2212 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8390 2.0211 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6740 -0.8115 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8758 -0.6615 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7398 2.1664 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1174 2.9603 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5455 0.3922 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -1.5613 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4278 1.3188 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3486 0.0166 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6871 0.2685 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3568 -0.5270 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1437 -2.7076 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7653 -3.3226 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1024 -3.4857 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 -1.4844 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7904 -2.0183 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1717 -0.1649 3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 1.2025 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8825 -0.2362 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5233 2.3665 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8822 -1.1110 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8751 0.3763 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 15 2 0 0 0 0
3 23 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 17 1 0 0 0 0
6 20 2 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
7 48 1 0 0 0 0
8 26 2 0 0 0 0
8 27 1 0 0 0 0
9 32 2 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 27 2 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-(4-acetylpiperazin-1-yl)pyridin-2-yl]-2-[6-(2-fluoropyridin-4-yl)-5-methylpyridin-3-yl]acetamide
4.2 InChl
InChI=1S/C24H25FN6O2/c1-16-11-18(14-28-24(16)19-5-6-26-21(25)13-19)12-23(33)29-22-4-3-20(15-27-22)31-9-7-30(8-10-31)17(2)32/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,27,29,33)
4.3 InChlKey
AXXNRMISICMFNS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CN=C1C2=CC(=NC=C2)F)CC(=O)NC3=NC=C(C=C3)N4CCN(CC4)C(=O)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
