3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
0.0557 0.8299 -2.1378 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3122 2.8699 -1.4408 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 -2.2671 -0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 2.2247 -1.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9681 -2.0554 0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 -2.4854 1.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 2.2538 1.2185 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3042 -0.5395 -1.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6114 -2.0406 -0.1567 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 -0.2478 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 -1.6141 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 0.2232 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4295 0.6848 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 -2.4610 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 -0.7059 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 -2.1643 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3134 1.2455 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1371 1.0148 1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 -3.9399 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2313 -0.2651 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1265 1.6487 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 2.1359 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8980 1.9052 2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6410 2.4659 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4622 -0.2809 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5637 0.4844 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0577 -2.8086 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 -0.9463 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5003 1.2093 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 3.6257 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7044 0.5882 2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7244 -4.3217 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0860 -4.4555 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 -4.1974 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3171 0.3804 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 -1.1261 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5955 0.2710 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1262 2.1615 3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4452 3.1567 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8794 0.3868 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9223 -1.0501 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1229 1.2209 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1453 -0.2068 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0203 -3.8332 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4210 -2.8691 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9519 1.9381 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9931 0.5023 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2746 1.7438 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 4.1879 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3451 3.8203 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2029 3.9383 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
4 21 1 0 0 0 0
4 30 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 16 2 0 0 0 0
7 21 2 0 0 0 0
8 28 2 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 21 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 29 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-O-(butanoyloxymethyl) 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C21H21Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9H,5,7,10H2,1-4H3
4.3 InChlKey
GFSJHJKKEVHZBW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(=O)OCOC(=O)C1=C(C(=C(N=C1C)C)C(=O)OC)C2=C(C(=CC=C2)Cl)Cl
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
