3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-2.9259 -3.1020 -0.7944 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9850 2.5051 0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7142 1.2341 0.3472 O 0 5 0 0 0 0 0 0 0 0 0 0
7.3005 -0.1413 -1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -0.8631 0.1013 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8921 -0.7002 0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5063 0.3710 -0.0901 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9102 0.6319 -0.4050 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.8615 0.2992 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 0.6192 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 1.2912 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0186 -2.1420 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3483 1.2102 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7274 -3.2441 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 -2.2926 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3502 1.4331 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8093 1.2213 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 2.5159 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4264 0.4788 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1853 -4.5208 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7643 -3.5693 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6900 1.8832 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2346 0.3713 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8110 3.0901 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6968 1.0529 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0606 -4.6833 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8890 2.3586 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5163 0.8314 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0594 1.6860 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6039 0.1740 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6192 2.3466 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 -0.4837 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 -1.4892 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7228 3.1080 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3066 -0.5378 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7340 -5.3882 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 -3.6994 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3507 2.5471 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5595 -0.1297 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9615 4.1058 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5362 0.4843 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 -5.6778 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8782 2.8056 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7410 2.2139 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9242 -0.4925 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 32 1 0 0 0 0
8 28 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
15 21 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
18 34 1 0 0 0 0
19 25 2 0 0 0 0
19 35 1 0 0 0 0
20 26 1 0 0 0 0
20 36 1 0 0 0 0
21 26 2 0 0 0 0
21 37 1 0 0 0 0
22 29 1 0 0 0 0
22 38 1 0 0 0 0
23 30 2 0 0 0 0
23 39 1 0 0 0 0
24 27 2 0 0 0 0
24 40 1 0 0 0 0
25 27 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
M CHG 2 3 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(2-fluorophenyl)-5-phenylpyrazol-3-yl]-4-nitrobenzamide
4.2 InChl
InChI=1S/C22H15FN4O3/c23-18-8-4-5-9-20(18)26-21(14-19(25-26)15-6-2-1-3-7-15)24-22(28)16-10-12-17(13-11-16)27(29)30/h1-14H,(H,24,28)
4.3 InChlKey
BRAZLURTFMCAHU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4F
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
