3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-2.0145 -2.2057 -2.0644 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6939 0.2765 -0.8924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7569 2.5829 -0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5588 -0.8621 -0.6587 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6420 -1.5679 -0.2918 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5754 4.3662 0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7682 0.6038 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9468 -0.2148 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 0.0471 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5507 0.8388 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5112 2.1874 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 1.9524 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6681 2.7441 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 -0.5183 1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 -0.8574 -2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7114 -1.3541 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 -0.7786 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6898 3.0314 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3937 -2.0242 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6377 -0.5961 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 -3.0873 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1881 -1.6593 1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3414 -2.9050 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5552 -1.0046 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7195 2.4033 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 3.7803 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 -0.1870 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8279 0.1429 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3698 -1.5941 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 -1.1267 -2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5099 -1.8163 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5341 0.3696 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0634 -4.0569 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4993 -1.5169 2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7704 -3.7326 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 4.8167 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3818 4.9761 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 16 2 0 0 0 0
6 18 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
10 11 2 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 23 2 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-fluorophenoxy)-4-(2-methylpyrazol-3-yl)benzamide
4.2 InChl
InChI=1S/C17H14FN3O2/c1-21-14(8-9-20-21)11-6-7-12(17(19)22)16(10-11)23-15-5-3-2-4-13(15)18/h2-10H,1H3,(H2,19,22)
4.3 InChlKey
MFSSHRCJKRDIOL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=CC=N1)C2=CC(=C(C=C2)C(=O)N)OC3=CC=CC=C3F
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
