3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
7.1015 0.0504 -0.8721 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2967 -0.1468 1.2933 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1990 -1.9311 0.0394 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 1.4270 -0.3211 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 -4.3879 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0618 4.3233 0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8406 0.7590 -0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2270 2.8976 -0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 0.5042 -0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0311 0.4307 0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 0.1052 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2202 -0.6917 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0463 -1.3152 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 0.7495 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5712 -1.3354 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6842 0.7290 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 0.0919 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7415 -0.6795 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6155 -1.6429 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7708 -2.3683 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 -2.3060 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8608 -0.1518 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5106 -3.8701 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1567 -3.8110 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7762 1.5720 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4015 2.0027 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5966 3.1930 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7535 1.7741 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3026 4.0282 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7715 0.7205 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9659 -1.2963 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 -1.7360 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7251 -1.9672 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8449 0.2205 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8297 1.7895 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9105 -2.3729 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8840 -0.8068 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0043 1.3820 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1035 1.1505 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7046 -0.4992 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5545 -0.3622 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 -1.7830 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9091 -1.9783 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7048 -2.1885 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 -1.8728 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1788 -2.1159 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3780 -4.3844 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6444 -4.1061 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 -4.0444 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0435 -4.2832 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5415 2.5030 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 3.8848 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 4.9887 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2338 4.0291 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 17 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 27 2 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
8 29 1 0 0 0 0
9 25 2 0 0 0 0
10 22 2 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-7-(oxan-4-yl)-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one
4.2 InChl
InChI=1S/C19H25F3N4O3/c1-25-17(27)15-10-23-16(13-6-8-28-9-7-13)26(15)24-18(25)29-11-12-2-4-14(5-3-12)19(20,21)22/h10,12-14H,2-9,11H2,1H3
4.3 InChlKey
LNELWUPBSLZUIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=O)C2=CN=C(N2N=C1OCC3CCC(CC3)C(F)(F)F)C4CCOCC4
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
