3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
6.1237 3.7727 0.1640 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2065 -0.9033 1.8705 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1565 -0.0636 -1.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1190 1.3790 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0907 -1.7406 0.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4411 3.2399 -1.4953 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 5.2646 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0668 -2.1379 -0.6064 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9319 1.8627 0.6700 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 -0.9458 -0.4647 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4112 -2.9303 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8606 -2.7311 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0325 -2.6679 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5351 -0.8358 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 -1.2722 0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5729 -0.3791 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3432 -2.4542 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 1.0356 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 -3.5038 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9430 -1.2056 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 -3.2757 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -1.9904 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0734 3.2942 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5666 -0.4484 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7739 4.0440 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3264 0.4632 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2878 -0.0540 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8069 1.7688 1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7684 1.2517 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5280 2.1631 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7386 -2.6236 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2352 -3.9920 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0204 -3.1768 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5303 -3.2414 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 -3.7306 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0941 -2.1746 -2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6298 -4.5020 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4482 -0.3458 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3550 0.0546 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0158 1.4627 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 -4.0834 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3659 3.6141 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0980 3.5242 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7663 0.1623 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 -0.7592 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6124 2.4680 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3293 1.5447 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2515 3.7510 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 15 1 0 0 0 0
2 39 1 0 0 0 0
3 14 2 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 48 1 0 0 0 0
7 25 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 18 1 0 0 0 0
9 23 1 0 0 0 0
9 40 1 0 0 0 0
10 20 1 0 0 0 0
10 22 2 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[1-[[6-(4-chlorophenoxy)pyridin-3-yl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
4.2 InChl
InChI=1S/C20H18ClN3O6/c21-13-2-4-14(5-3-13)30-16-6-1-12(9-22-16)11-24-8-7-15(25)18(20(24)29)19(28)23-10-17(26)27/h1-6,9,25H,7-8,10-11H2,(H,23,28)(H,26,27)
4.3 InChlKey
HMMHKGLPKAQOOH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(C(=O)C(=C1O)C(=O)NCC(=O)O)CC2=CN=C(C=C2)OC3=CC=C(C=C3)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
