3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
2.9278 0.0463 -0.8273 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9287 0.0377 -0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 0.3097 1.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 0.2983 1.4539 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 -2.2923 -2.7090 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.0006 -0.2023 -2.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 3.2234 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -1.4338 -1.7975 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.0004 0.4595 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 1.1536 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2043 1.1491 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0023 -0.9744 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1446 2.5214 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 2.5172 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0029 -1.8773 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 -1.4439 1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3994 3.3235 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 3.3145 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 0.4751 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4900 0.4658 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 -3.2496 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 -2.8161 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 -3.7189 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 -0.6380 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 -0.6486 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -0.7554 2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 4.3835 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9999 3.2473 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 2.9846 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0016 2.9739 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 4.3754 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0112 3.2354 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 -3.9873 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -3.1816 3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0079 -4.7873 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1308 -1.5481 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3995 -0.9151 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9804 0.0203 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 -1.5594 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3996 -0.9249 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9811 0.0081 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
11 14 2 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 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
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8H,1-4H3
4.3 InChlKey
UMQHJQGNGLQJPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
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
