3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
2.8531 -1.7759 1.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6577 0.1590 1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 -1.4886 -0.4899 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5752 -1.7753 0.4198 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0813 2.1705 0.7367 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6167 0.5804 -1.1882 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5831 -2.7571 -0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4968 -2.6572 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 -3.2836 -1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 -1.1016 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5660 -0.4190 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8941 0.2446 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7671 0.3507 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7397 0.7836 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5548 0.9425 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1239 1.4844 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5136 -0.0729 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2676 2.0452 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2530 2.1840 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9234 2.6913 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9585 1.6948 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3341 -3.4736 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0602 -2.3147 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9383 -3.6437 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 -2.5913 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8574 -3.4146 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4487 -4.2525 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 -0.8345 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3831 -2.2018 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2522 0.2628 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6947 0.5564 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5563 1.8445 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2671 -0.9391 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1752 2.5057 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5715 3.0830 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3545 3.6765 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8467 2.2036 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 28 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 29 1 0 0 0 0
5 15 1 0 0 0 0
5 20 2 0 0 0 0
6 17 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 19 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(pyridine-3-carbonylamino)propyl]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21)
4.3 InChlKey
KTXBOOWDLPUROC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CNC(=O)C1=CN=CC=C1)NC(=O)C2=CN=CC=C2
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
