3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
0.5754 0.1254 0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 -0.6677 0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7040 1.9417 -0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5788 0.9144 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3260 -1.0348 -0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4837 -1.1485 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 -1.2046 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 -1.0423 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 -0.8008 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1728 -1.4430 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9363 0.3758 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5819 -0.7478 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5663 -1.3899 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7165 -0.9879 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 1.6706 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5255 2.8286 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4623 -2.1256 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 0.2018 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0791 -0.3366 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 3.4060 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 3.3705 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8562 -2.0736 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7581 0.2540 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0294 -1.4161 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5039 -0.8838 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 4.5255 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2525 4.4898 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1390 5.0673 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6095 -2.7362 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5831 -3.7289 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2438 -2.0272 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9277 -3.3760 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 -1.7892 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3325 -1.7353 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0301 0.8890 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6624 -0.5689 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6371 -1.7132 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1158 -0.4750 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0879 -1.6220 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9733 -3.0612 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7982 1.0980 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 2.9956 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 2.9321 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4370 -2.9594 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2627 1.1804 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 4.9751 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0909 4.9117 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5891 -0.8431 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7872 5.9387 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5647 -3.0275 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2952 -4.7757 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2778 -1.6995 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7036 -4.1328 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
1 35 1 0 0 0 0
2 11 1 0 0 0 0
2 19 2 0 0 0 0
3 4 2 0 0 0 0
3 15 1 0 0 0 0
4 19 1 0 0 0 0
5 24 1 0 0 0 0
5 31 2 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
10 13 2 0 0 0 0
10 37 1 0 0 0 0
11 15 2 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
18 23 2 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
20 26 1 0 0 0 0
20 42 1 0 0 0 0
21 27 2 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 29 2 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
30 32 2 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-phenyl-N-[(4-phenylphenyl)methyl]-3-pyridin-2-yl-1,2,4-triazin-5-amine
4.2 InChl
InChI=1S/C27H21N5/c1-3-9-21(10-4-1)22-16-14-20(15-17-22)19-29-27-25(23-11-5-2-6-12-23)31-32-26(30-27)24-13-7-8-18-28-24/h1-18H,19H2,(H,29,30,32)
4.3 InChlKey
QNRODODTMXCRKU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)CNC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5
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
