3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
5.6299 -0.8201 -1.1377 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8888 -0.7218 1.0244 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4770 1.0957 -0.1075 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6596 0.8392 0.1352 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2575 -0.9797 -0.9863 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1530 -0.9993 1.1799 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3280 0.1856 1.4103 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1582 2.0666 0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7163 -2.1532 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 0.1158 -0.8408 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 -0.5295 -0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2864 3.1632 -0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6835 -0.4414 0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9099 0.2294 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1813 -0.2199 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 -1.9392 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7123 1.0587 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7459 0.7830 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 1.8111 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3928 0.1309 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0198 1.4704 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3886 -0.8221 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 -0.2461 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6366 -3.0774 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1565 1.2969 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1803 -0.2191 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9461 -2.3926 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3249 -2.1188 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6362 -2.4666 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0249 -0.6954 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3960 -0.0210 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 2.2540 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3120 3.4238 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9914 3.8877 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0575 -4.0872 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9821 -2.9761 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0693 -2.9590 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
3 15 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
6 23 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 17 2 0 0 0 0
9 22 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 30 1 0 0 0 0
11 18 1 0 0 0 0
11 22 2 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 32 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-6-methoxy-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide
4.2 InChl
InChI=1S/C12H13F6N3O3/c1-10(23,12(16,17)18)4-20-8(22)7-6(19)3-5(11(13,14)15)9(21-7)24-2/h3,23H,4,19H2,1-2H3,(H,20,22)/t10-/m0/s1
4.3 InChlKey
USHQRIKZLHNPQR-JTQLQIEISA-N
4.4 Canonical SMILES
CC(CNC(=O)C1=C(C=C(C(=N1)OC)C(F)(F)F)N)(C(F)(F)F)O
4.5 lsomeric SMILES
C[C@](CNC(=O)C1=C(C=C(C(=N1)OC)C(F)(F)F)N)(C(F)(F)F)O
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
