3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-7.1712 -3.6435 0.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8575 -1.4358 0.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7566 -0.7412 -1.2978 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2432 0.9590 -0.6509 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7591 -1.8764 -0.2864 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0415 0.3890 -0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5760 2.8928 0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 -2.0737 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7798 0.2378 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 -2.0902 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4867 0.7861 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2491 -1.4753 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5342 -0.1525 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4731 -0.3460 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2851 -2.2610 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8451 0.3386 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4898 -1.3288 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5786 -1.7588 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8588 -0.4580 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7415 -0.8986 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 1.2521 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0921 -1.5565 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3017 2.6356 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9687 -2.8034 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3167 3.6033 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4085 -2.5224 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6619 4.9199 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8743 4.1839 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 5.2241 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 -2.3428 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 -2.8686 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3087 1.0626 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 -0.2114 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2077 -1.5839 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9183 -3.1381 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9663 1.7307 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 1.0356 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0894 -3.2809 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 1.3564 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 -2.3729 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3634 -2.3827 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8636 -0.0602 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4459 -2.8381 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0962 -1.1258 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5181 -0.8038 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5763 -3.5477 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9596 -3.2400 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7028 3.3825 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0813 5.7077 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9019 4.3683 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2545 6.2433 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1070 -3.4689 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 52 1 0 0 0 0
2 26 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 14 2 0 0 0 0
4 21 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
5 43 1 0 0 0 0
6 20 1 0 0 0 0
6 21 2 0 0 0 0
7 23 1 0 0 0 0
7 28 2 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 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 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
4.2 InChl
InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
4.3 InChlKey
AVZCPICCWKMZDT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC2=CC=CC=C21)C3=NC(=NC(=C3)NCCC(=O)O)C4=CC=CC=N4
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
