3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
4.4633 3.4047 -0.0507 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5837 1.7154 0.1474 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.2753 -1.8116 -0.7109 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9437 -1.0346 -2.2533 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6583 0.2794 -0.6605 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 -2.2261 1.0891 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1122 2.1568 1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2013 2.1827 -1.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8791 0.1429 2.4939 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6078 -2.2143 0.6223 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 -0.0078 0.1287 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.7330 -0.6114 2.8158 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6950 -0.9958 -1.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2217 -2.2812 0.8118 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6786 -0.7682 0.5967 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8736 -0.3992 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8433 -0.6534 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0492 -1.3594 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8473 -0.3517 2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6244 -0.8872 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1215 2.1905 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2397 -0.9737 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0534 -1.6734 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 -0.3164 -1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 2.7856 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9433 1.9712 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 -1.8887 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9213 -0.5315 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3502 -1.3177 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 3.1618 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2859 2.3471 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8067 2.9424 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7533 -1.5387 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8003 -1.4385 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4824 -1.8467 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2199 0.6196 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5890 -0.4195 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3036 -1.6224 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 -0.0437 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3591 -1.3738 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 -2.3791 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2399 0.2824 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0264 2.9650 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5527 1.5056 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7170 -0.3872 3.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8909 -1.0222 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7126 -2.5062 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6240 -0.0751 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3777 3.6228 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 2.1676 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8206 -1.2690 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
9 19 2 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 19 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 33 1 0 0 0 0
13 34 2 0 0 0 0
14 33 2 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 42 1 0 0 0 0
25 30 1 0 0 0 0
25 43 1 0 0 0 0
26 31 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
29 33 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
34 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoropentanamide
4.2 InChl
InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1
4.3 InChlKey
XEAOPVUAMONVLA-QGZVFWFLSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1S(=O)(=O)N(CC2=C(C=C(C=C2)C3=NOC=N3)F)C(CCC(F)(F)F)C(=O)N)Cl
4.5 lsomeric SMILES
C1=CC(=CC=C1S(=O)(=O)N(CC2=C(C=C(C=C2)C3=NOC=N3)F)[C@H](CCC(F)(F)F)C(=O)N)Cl
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
