3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-6.5474 2.5402 -0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1817 0.7489 -1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2093 -3.0804 0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5506 -2.7535 0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6370 0.1193 0.9306 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1583 1.0154 0.8866 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 -0.3440 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1048 -0.8525 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 -1.2021 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6022 1.1228 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 0.0229 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6363 -0.7320 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2456 -2.2158 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0269 -2.5496 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1431 1.8333 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 0.6192 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 0.2722 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2571 -0.6698 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 -0.3296 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8588 1.4649 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9700 1.1178 -1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5671 -0.2137 -1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4678 1.7142 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2075 0.1658 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5763 0.6501 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5009 1.5361 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 1.2886 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4977 1.6287 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8339 -3.2737 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7196 1.5212 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 1.6973 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 2.9133 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2890 0.4354 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 -0.1842 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7333 -0.9727 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 -0.3651 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2369 1.9235 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4401 1.3086 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0499 -0.1659 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2709 -2.1860 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6088 -3.7557 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7551 2.8636 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6208 0.8942 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1716 0.7035 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5189 2.2557 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8146 2.0196 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 42 1 0 0 0 0
2 25 2 0 0 0 0
3 13 2 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 40 1 0 0 0 0
4 41 1 0 0 0 0
5 19 1 0 0 0 0
5 24 2 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 43 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
24 25 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)pyridin-3-yl]-N-methylpyridine-2-carboxamide
4.2 InChl
InChI=1S/C20H20N4O2/c1-3-15-16(13-6-9-17(23-10-13)20(26)22-2)11-24-19(21)18(15)12-4-7-14(25)8-5-12/h4-11,25H,3H2,1-2H3,(H2,21,24)(H,22,26)
4.3 InChlKey
UCYSSYGGXOFJKK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C(=NC=C1C2=CN=C(C=C2)C(=O)NC)N)C3=CC=C(C=C3)O
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
