3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-1.0829 2.8014 -1.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4869 -0.8238 -1.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5640 -2.4168 -1.6792 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 2.5309 1.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2379 -2.9883 0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 -1.4607 2.8039 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.3470 -0.4540 2.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 1.2858 0.4146 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 -0.9850 1.9354 N 0 3 0 0 0 0 0 0 0 0 0 0
0.2568 0.0847 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3287 1.4528 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4176 -0.6820 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0204 -0.5383 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6117 -0.0397 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 1.9995 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8311 -1.0508 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4318 -0.6193 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 -0.8072 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7152 3.4620 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 2.2990 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -2.1201 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 -1.6439 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 -1.2126 -2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4642 -1.7248 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2245 3.6511 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8136 -0.2253 -2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5896 -0.3131 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 -1.8328 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7596 3.7195 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3971 4.0498 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1245 3.7529 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7147 -2.0551 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9739 -1.2754 -3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4156 -2.1865 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3259 -1.3090 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5451 -3.3842 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1392 3.1003 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2685 3.9724 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1274 4.5347 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 18 1 0 0 0 0
2 35 1 0 0 0 0
3 21 1 0 0 0 0
3 36 1 0 0 0 0
4 20 2 0 0 0 0
5 21 2 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 22 2 0 0 0 0
17 23 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
22 24 1 0 0 0 0
22 32 1 0 0 0 0
23 24 2 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
M CHG 2 6 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4-(2-nitrophenyl)pyridine-3-carboxylic acid
4.2 InChl
InChI=1S/C16H14N2O7/c1-8-12(16(22)25-2)13(14(15(20)21)10(7-19)17-8)9-5-3-4-6-11(9)18(23)24/h3-6,19H,7H2,1-2H3,(H,20,21)
4.3 InChlKey
ARDQNVJJIRIJPD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C(=N1)CO)C(=O)O)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
