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
2.3174 -1.1908 0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6443 1.8546 1.1646 O 0 5 0 0 0 0 0 0 0 0 0 0
3.7934 1.3968 -0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1349 1.4643 0.0875 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.0168 -0.7829 -0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9331 0.3741 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 1.6924 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 -0.2331 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3739 -2.3096 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0381 -0.5886 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7643 1.0853 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7933 2.0479 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 -0.0209 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5685 2.7512 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0698 -3.5790 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7457 -2.3620 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 0.0400 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9155 -0.4624 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4111 -0.3486 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2513 -0.8284 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 -2.2192 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2598 -1.6129 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0915 3.0752 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0977 3.7248 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2566 2.8779 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1359 2.5030 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 -3.7142 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 -4.4615 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -3.5288 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 -2.4205 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8355 -3.2223 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9293 -1.4512 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 0.3793 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3594 -0.5237 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0431 -0.3195 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7567 -1.1794 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 4 1 0 0 0 0
3 4 2 0 0 0 0
4 11 1 0 0 0 0
5 19 2 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 12 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
12 23 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
M CHG 2 2 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridine
4.2 InChl
InChI=1S/C15H16N2O3/c1-10(2)20-15-9-13(12-4-6-16-7-5-12)11(3)8-14(15)17(18)19/h4-10H,1-3H3
4.3 InChlKey
FGDOUMVPHJHSCK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1C2=CC=NC=C2)OC(C)C)[N+](=O)[O-]
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
