3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-2.1892 -2.8651 -0.7395 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 -3.3841 0.5105 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1069 -2.5108 1.4098 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0123 1.1440 -0.0451 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7226 2.6965 0.7629 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7920 2.3520 -1.3885 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7600 -1.0779 -1.4967 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5037 0.5349 1.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6979 0.0245 -0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4172 1.1581 -0.1991 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8613 0.1813 -0.3295 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8688 0.4337 -0.4056 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4794 -1.0841 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3170 0.0633 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7807 -0.6445 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6816 0.7434 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6740 -0.0957 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5674 0.2616 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 0.1418 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9258 -2.4404 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 -0.0566 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8253 0.3009 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7822 1.7163 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7714 0.3690 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2040 0.3906 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6076 -0.3416 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0846 1.1437 1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9536 -0.2869 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4093 1.1319 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6709 -1.2433 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2452 -0.2516 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0563 0.3866 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2064 -0.1825 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 0.4581 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2382 0.0784 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7832 1.7312 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3429 -0.8394 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1597 1.7042 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
3 20 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 26 1 0 0 0 0
8 24 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 16 2 0 0 0 0
11 19 1 0 0 0 0
11 24 1 0 0 0 0
11 35 1 0 0 0 0
12 28 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 23 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 36 1 0 0 0 0
28 37 1 0 0 0 0
29 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-fluoropyridine-4-carboxamide
4.2 InChl
InChI=1S/C17H9F7N4O/c18-12-8-25-6-5-11(12)15(29)26-9-1-3-10(4-2-9)28-14(17(22,23)24)7-13(27-28)16(19,20)21/h1-8H,(H,26,29)
4.3 InChlKey
XZIQSOZOLJJMFN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1NC(=O)C2=C(C=NC=C2)F)N3C(=CC(=N3)C(F)(F)F)C(F)(F)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
