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
-7.1878 -3.6439 0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8681 -1.4342 0.8467 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7333 -0.7644 -1.3062 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 0.9417 -0.6592 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7774 -1.8871 -0.2591 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0556 0.3780 -0.1289 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5222 4.7819 0.7441 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2603 -2.0959 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 0.2108 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8530 -2.1051 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4711 0.7651 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -1.4918 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5208 -0.1718 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 -0.3651 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2748 -2.2759 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8335 0.3182 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5108 -1.3458 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5699 -1.7749 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8493 -0.4768 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 -0.9116 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0311 1.2388 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1074 -1.5630 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 2.6243 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9859 -2.8087 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 3.1527 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3257 3.4731 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4229 -2.5234 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8220 4.4949 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7685 5.2600 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -2.3703 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 -2.8903 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 1.0331 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4713 -0.2434 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9048 -3.1513 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 -1.5938 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9502 1.7074 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7696 1.0201 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0797 -3.2937 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0762 1.3340 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 -2.3914 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3565 -2.3976 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8555 -0.0799 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4650 -2.8488 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1043 -1.1265 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5366 -0.8134 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5901 -3.5496 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9840 -3.2510 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3987 2.5457 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 3.1328 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8029 4.9292 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 6.3123 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1218 -3.4665 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 52 1 0 0 0 0
2 27 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 26 1 0 0 0 0
7 29 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 1 0 0 0 0
23 26 2 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 28 2 0 0 0 0
25 48 1 0 0 0 0
26 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-3-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)7-11-24-19-14-20(26-22(25-19)18-6-3-10-23-15-18)27-12-8-16-4-1-2-5-17(16)9-13-27/h1-6,10,14-15H,7-9,11-13H2,(H,28,29)(H,24,25,26)
4.3 InChlKey
LJIFOCRGDDQFJF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC2=CC=CC=C21)C3=NC(=NC(=C3)NCCC(=O)O)C4=CN=CC=C4
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
