3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-1.4885 -0.4608 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7430 1.1452 0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0808 1.0308 -0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3425 1.0393 0.7691 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 -0.1561 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 -0.0497 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1321 -0.3607 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 -1.2768 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8546 0.8623 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 -1.3791 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4645 0.7600 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2396 0.6162 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7030 0.3363 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0619 -1.0128 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3164 -0.6062 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2698 -0.2898 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6735 -0.8422 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3659 -0.1386 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6607 0.7828 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6468 -2.0816 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2899 1.7424 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2021 -2.2536 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0885 1.5861 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0360 0.7260 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0092 1.5544 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9311 -2.0845 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 2.0766 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 -1.1500 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2796 -0.6702 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1906 -1.5732 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4240 -0.3063 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1546 1.3575 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 27 1 0 0 0 0
3 16 2 0 0 0 0
4 13 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 14 2 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]pyridine
4.2 InChl
InChI=1S/C15H13N3O/c1-2-9-16-13(3-1)11-19-14-6-4-12(5-7-14)15-8-10-17-18-15/h1-10H,11H2,(H,17,18)
4.3 InChlKey
FZDFAFHNRNMJRJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)COC2=CC=C(C=C2)C3=CC=NN3
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
