3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
8.3133 0.9886 -0.8533 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4038 1.4850 2.3633 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1273 -1.1287 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2170 1.3972 -0.3972 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.4076 0.9841 1.7504 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3907 0.9173 -2.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8115 2.1687 -0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8085 -1.5259 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1565 0.8873 -0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 -3.0092 -0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1703 -0.1980 -0.2265 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0991 0.6310 0.5879 N 0 3 0 0 0 0 0 0 0 0 0 0
2.2578 -2.2104 0.2451 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 0.0718 0.7221 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 -1.1937 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8711 -0.8408 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8067 -1.0007 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5859 -1.6646 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5171 -1.8180 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9763 -0.4064 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 -1.7505 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 -0.6841 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5180 0.9670 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2245 2.2488 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7488 -0.9763 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3462 -3.1656 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9072 3.0247 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9738 3.1826 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9964 0.2903 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8490 1.0033 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4712 -0.2085 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 0.7196 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1766 1.2178 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7988 0.0065 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1886 -0.4103 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9516 -2.2578 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6188 0.2280 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4720 -1.0149 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3601 -1.2907 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5547 0.0622 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0067 -1.3283 2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8250 -2.7231 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7430 -2.8900 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 -1.5707 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3052 2.0489 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7274 -4.1664 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8487 3.3040 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5070 3.9385 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1289 2.4084 -2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 3.4688 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2435 2.6802 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5732 4.0954 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3409 0.6879 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8241 -0.7568 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8247 1.7700 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1483 -0.3942 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2437 -0.3048 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0730 -0.4198 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7855 -1.3235 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 32 1 0 0 0 0
1 35 1 0 0 0 0
2 30 1 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
4 12 1 0 0 0 0
5 12 2 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
9 20 2 0 0 0 0
9 23 1 0 0 0 0
10 21 2 0 0 0 0
10 26 1 0 0 0 0
11 23 2 0 0 0 0
12 22 1 0 0 0 0
13 25 1 0 0 0 0
13 26 2 0 0 0 0
14 25 1 0 0 0 0
14 29 1 0 0 0 0
14 53 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
21 22 1 0 0 0 0
22 25 2 0 0 0 0
23 24 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
31 34 2 0 0 0 0
31 54 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
M CHG 2 4 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
4.2 InChl
InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25)
4.3 InChlKey
DGBKNTVAKIFYNU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=NOC(=N1)C2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])NC4=C(C=C(C=C4)S(=O)(=O)C)F
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
