3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-3.8987 -0.0644 0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0516 1.9192 -0.4966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 -0.3120 -0.1365 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0271 -1.5244 -0.3746 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1105 0.2446 0.2927 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3656 0.6827 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 0.0811 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2849 -1.2771 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9436 -0.1746 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 2.0928 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 -2.3865 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 0.7348 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 1.0220 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7156 -1.2323 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9390 1.1610 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0995 -1.0933 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7112 0.1035 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2017 0.5268 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1880 -0.5040 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 2.2177 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1839 2.6424 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 2.6033 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9556 -2.1180 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7045 -3.2880 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7630 -2.6416 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0471 1.8362 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2683 -2.1738 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4080 2.0885 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6902 -1.9238 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1796 1.3855 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4952 0.8617 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1964 -0.0853 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2046 -1.3776 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8956 -0.8617 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6709 -0.5214 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5540 1.1125 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 8 2 0 0 0 0
5 17 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 1-(4-aminophenyl)-3,5-dimethylpyrazole-4-carboxylate
4.2 InChl
InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3
4.3 InChlKey
FIEYZIRYXYDMSK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(N(N=C1C)C2=CC=C(C=C2)N)C
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
