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
2.9253 -0.3500 1.4413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9308 -0.3210 1.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 0.0044 -0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1026 0.0360 -0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1044 1.1716 -2.6820 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.0908 1.1856 -2.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0170 -3.1908 -0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 1.3894 -2.1167 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.0028 -0.4140 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1963 -1.1136 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2089 -1.1011 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 1.0275 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 -2.4887 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1620 -2.4768 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0109 1.8868 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 1.5493 1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3876 -3.2989 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4227 -3.2742 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4869 -0.4353 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 -0.4102 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0196 3.2680 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 2.9305 1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 3.7898 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1851 0.2974 1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1844 0.3383 1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0041 0.8953 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9887 -2.9841 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1560 -4.3615 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9808 -3.2023 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 -3.1721 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2020 -4.3390 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 -2.9528 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0242 3.9510 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 3.3368 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0295 4.8652 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9784 -0.2437 1.1255 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1352 1.3361 1.3098 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3999 0.2872 2.7214 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1244 1.3767 1.3095 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9825 -0.1949 1.1241 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3997 0.3297 2.7205 H 1 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
M ISO 6 36 2 37 2 38 2 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
bis(trideuteriomethyl) 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/i3D3,4D3
4.3 InChlKey
UMQHJQGNGLQJPF-LIJFRPJRSA-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
[2H]C([2H])([2H])OC(=O)C1=C(N=C(C(=C1C2=CC=CC=C2[N+](=O)[O-])C(=O)OC([2H])([2H])[2H])C)C
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
