3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-1.3479 -0.1820 -0.8869 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 1.7964 -0.5911 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8699 1.8439 0.1754 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2862 -0.4235 -0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4777 0.1035 -1.0057 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6197 -4.8377 0.2072 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7603 2.4539 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8609 3.7119 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6068 2.4757 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 1.8310 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7180 4.3471 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 3.7242 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1799 4.4013 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 0.4677 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1752 0.5946 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 -1.7260 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5810 0.2228 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6189 -2.6377 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 -2.1846 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9463 -1.1233 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5641 1.2122 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7625 -1.2151 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 -2.2436 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5474 -3.9344 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2947 -1.4799 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9126 0.8555 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2780 -0.4906 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2933 -3.1448 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 -4.4183 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4603 0.8999 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 5.3276 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4091 4.2279 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 2.4049 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9012 3.7629 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 4.6645 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0982 5.3284 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 2.3773 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1739 -3.2246 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1961 -1.9099 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3301 2.2714 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7601 -1.4787 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6777 -1.2446 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 -4.3186 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 -2.5280 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6788 1.6252 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3279 -0.7683 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0370 -2.8595 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0144 -5.1583 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
2 33 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 14 1 0 0 0 0
4 16 2 0 0 0 0
5 14 2 0 0 0 0
5 22 1 0 0 0 0
6 24 1 0 0 0 0
6 29 2 0 0 0 0
7 8 2 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 10 2 0 0 0 0
9 12 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
20 25 1 0 0 0 0
20 39 1 0 0 0 0
21 26 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 28 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
4.2 InChl
InChI=1S/C23H19N5O/c1-16-9-10-19(26-22(29)17-6-3-2-4-7-17)14-21(16)28-23-25-13-11-20(27-23)18-8-5-12-24-15-18/h2-15H,1H3,(H,26,29)(H,25,27,28)
4.3 InChlKey
UOEJSOXEHKCNAE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=CC=C2)NC3=NC=CC(=N3)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
