3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-0.6727 -1.2996 2.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1311 0.4613 -2.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6465 -2.2628 0.2788 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 -2.8038 -1.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9998 0.3346 -0.7653 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2981 2.2346 1.5769 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6766 -0.6011 -0.3614 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7709 -0.4302 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 -1.8319 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4687 0.6593 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6388 0.1613 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3327 -0.7534 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5314 -0.0212 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7361 -0.5469 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0754 1.3861 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6086 1.1216 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 -2.3542 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8777 0.9065 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9956 0.1883 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7934 2.5366 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 2.9149 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7396 -0.7944 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5964 -2.6753 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6070 -1.6431 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1469 -0.8238 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 1.0681 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1703 0.6086 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 1.1367 -2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6652 0.1880 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3145 1.8368 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2601 1.2473 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2750 -0.1331 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6084 -0.3888 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 3.1187 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 -1.4429 2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4223 3.8045 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4192 -2.5992 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 35 1 0 0 0 0
2 11 2 0 0 0 0
3 17 1 0 0 0 0
3 37 1 0 0 0 0
4 17 2 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 16 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 25 1 0 0 0 0
15 20 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-hydroxy-1,6-dimethyl-2-oxopyridin-3-yl)-3-pyridin-3-ylpropanoic acid
4.2 InChl
InChI=1S/C15H16N2O4/c1-9-6-12(18)14(15(21)17(9)2)11(7-13(19)20)10-4-3-5-16-8-10/h3-6,8,11,18H,7H2,1-2H3,(H,19,20)
4.3 InChlKey
LFANBQYCPNGXSI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)N1C)C(CC(=O)O)C2=CN=CC=C2)O
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
