3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
3.1996 -4.5386 0.2932 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3857 -2.6445 -0.7582 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2596 -2.6720 1.4067 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3359 1.5742 -1.7180 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3113 0.4705 0.1487 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 0.0624 -1.3721 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8534 1.2593 -1.3975 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 1.0406 -0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5075 -0.4215 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 1.9549 0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 2.8054 0.2002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 0.4795 0.1535 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7181 -1.9313 0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1848 3.1433 0.4543 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7064 0.4861 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2646 -0.0416 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6810 -0.6930 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0535 1.3666 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9392 0.8501 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1714 -0.5299 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8633 1.6928 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 -1.8634 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 2.9183 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 -2.9711 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2184 1.9437 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2570 -3.1712 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9776 4.0052 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5906 2.1013 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8687 -4.2294 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5151 -4.3400 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3605 4.0705 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7446 -3.2523 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 1.0748 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0597 -0.6316 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1458 -0.6987 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4804 -1.3012 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7148 -0.3414 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6141 -1.3361 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8931 0.8362 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1029 1.6815 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4661 2.2905 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6280 1.9998 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7677 1.5889 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4973 3.6811 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5410 -2.9018 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8143 1.1039 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3724 4.7833 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4849 -5.1222 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9769 -5.3211 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8576 4.8978 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 33 1 0 0 0 0
5 33 1 0 0 0 0
6 33 1 0 0 0 0
7 15 1 0 0 0 0
7 43 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
8 42 1 0 0 0 0
9 19 1 0 0 0 0
9 20 2 0 0 0 0
10 19 2 0 0 0 0
10 21 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
11 44 1 0 0 0 0
12 20 1 0 0 0 0
12 21 2 0 0 0 0
13 22 2 0 0 0 0
13 26 1 0 0 0 0
14 28 2 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
20 22 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 29 2 0 0 0 0
24 45 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
26 30 2 0 0 0 0
26 32 1 0 0 0 0
27 31 2 0 0 0 0
27 47 1 0 0 0 0
28 33 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-1-[[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol
4.2 InChl
InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)
4.3 InChlKey
DYLUUSLLRIQKOE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CNC1=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NC3=CC(=NC=C3)C(F)(F)F)O
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
