3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-1.9817 2.1107 2.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 0.7548 -1.8621 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6469 0.5303 -0.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2445 -0.6338 -1.7200 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4397 -1.9009 2.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1526 -3.6531 -0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2542 2.4168 -0.5004 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0305 -3.1628 0.4206 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1714 -2.7408 1.6888 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9248 0.3129 -0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9051 1.3357 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 0.7858 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5769 -1.0600 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2805 1.4677 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 2.5762 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1374 3.2043 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9667 2.1160 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6778 1.9339 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0699 3.0675 1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2624 -2.1944 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5053 -1.4556 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2121 4.2027 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5374 0.4451 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4306 0.1393 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0501 -0.0518 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8943 -0.4341 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6649 -4.5338 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9192 -1.4280 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 -1.8103 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 -2.3073 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7834 -0.0331 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9197 0.2404 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4484 1.8650 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 0.5505 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5854 3.6371 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2137 2.1199 -2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5132 2.1178 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9955 2.3858 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0213 3.6764 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1863 -2.3861 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6819 -0.8663 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0993 3.7206 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8655 4.9016 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 4.8292 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 2.7626 2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 0.6319 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2726 -0.0592 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2845 -4.7392 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 -5.1807 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5574 -4.6829 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0446 -2.4840 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7772 -1.1228 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7911 0.2606 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6848 0.3573 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 -1.1492 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4419 -4.1030 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 45 1 0 0 0 0
2 14 2 0 0 0 0
3 24 1 0 0 0 0
3 31 1 0 0 0 0
4 24 2 0 0 0 0
5 28 1 0 0 0 0
5 55 1 0 0 0 0
6 30 1 0 0 0 0
6 56 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 27 1 0 0 0 0
9 21 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 24 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxopyridin-3-yl]-3-(1-methylpyrazol-4-yl)propanoate
4.2 InChl
InChI=1S/C22H25N3O6/c1-13-8-19(28)21(16(10-20(29)31-3)15-11-23-24(2)12-15)22(30)25(13)7-6-14-4-5-17(26)18(27)9-14/h4-5,8-9,11-12,16,26-28H,6-7,10H2,1-3H3
4.3 InChlKey
PATKAQPENDZIPE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)N1CCC2=CC(=C(C=C2)O)O)C(CC(=O)OC)C3=CN(N=C3)C)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
