3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
-5.4772 1.8722 -0.7807 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4904 1.6012 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 -0.6829 1.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6887 2.1681 -0.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 0.8248 0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6761 -2.8336 -0.4538 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6001 0.5486 0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4252 -0.4990 0.1991 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6891 0.3883 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5865 0.4095 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1130 0.3328 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 1.5263 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 1.5305 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0889 1.4427 1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7031 -0.6645 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9327 -0.0957 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 0.4149 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8057 1.3498 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6100 -2.0364 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0586 -0.8462 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8681 -2.2186 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4342 0.0599 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4884 -1.2722 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 -1.6141 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7778 -0.3899 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2781 0.8111 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6128 -1.4862 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6332 0.9170 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9679 -1.3800 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4781 -0.1785 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0630 -0.5546 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0221 0.5567 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9205 0.4552 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6765 -0.6514 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 2.4775 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0654 2.4953 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7699 1.4528 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6405 1.2989 2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 2.4039 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6742 -2.5517 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0268 -0.4030 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 1.7739 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6966 -2.8919 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7179 -1.9303 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 -2.5557 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2791 -2.4460 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0303 1.8527 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6267 -2.2325 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5332 -0.0959 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 17 1 0 0 0 0
5 22 1 0 0 0 0
5 42 1 0 0 0 0
6 19 2 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 2 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(2-fluorophenyl)pyrazol-3-yl]-1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-carboxamide
4.2 InChl
InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)
4.3 InChlKey
RMYZIRFUCOMQRH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2(CCC1C(=O)NC3=NN(C=C3)C4=CC=CC=C4F)C5=C(C=CN=C5)C(=O)O2
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
