3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
-2.3830 -0.5693 0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8953 -0.8243 2.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1631 0.4633 -1.4354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9708 0.2748 0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5161 2.2117 -2.4188 O 0 5 0 0 0 0 0 0 0 0 0 0
0.0257 0.1694 -1.8238 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 -3.1692 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1274 1.3848 -1.5619 N 0 3 0 0 0 0 0 0 0 0 0 0
0.7765 -0.4438 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2507 -1.3435 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 0.2017 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 -0.9128 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5855 0.9734 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6923 -0.1182 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0399 -2.6764 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1410 -2.2722 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -0.8904 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6051 -1.0364 -1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8381 0.7763 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1507 1.8430 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8486 1.4541 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1259 -3.6865 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 -2.8403 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1406 -0.0144 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0218 3.1979 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6761 2.8090 2.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2412 3.6808 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2304 1.3573 -1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 0.9498 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6158 0.7843 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2149 -0.8942 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1593 -0.7965 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1405 -1.8381 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 -1.4223 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4441 0.0581 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7437 1.6859 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3828 1.0368 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1886 0.7896 2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 -3.4683 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7684 -4.6928 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4689 -3.7016 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 -3.9265 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7173 -2.4162 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2356 -2.6428 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3591 3.9108 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 3.1851 3.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1071 4.7356 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1948 0.8555 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1150 1.6497 -2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1785 2.2542 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 24 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 15 2 0 0 0 0
7 16 1 0 0 0 0
8 20 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 29 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 20 1 0 0 0 0
13 21 2 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C20H22N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11H,10H2,1-5H3
4.3 InChlKey
PCNPLNDGLOCZGS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C(=N1)C)C(=O)OCC(C)C)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
