3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
3.8078 2.3495 0.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 -2.7817 -0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1908 0.5457 -1.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 -2.1364 1.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7289 -0.3393 -0.1007 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5741 1.7405 0.7347 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0984 1.7732 0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1144 0.1686 0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8054 0.2172 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9230 1.5627 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 -0.7223 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9939 1.0510 -2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0268 -1.1934 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 0.6188 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 0.5744 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -0.6186 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 -0.5786 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2250 0.6359 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4503 1.7727 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4947 -1.8894 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7102 0.7120 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2121 -4.0743 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6085 0.6119 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7879 0.6962 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 -0.6040 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9136 -0.4627 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 -1.7852 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 0.6122 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8479 2.0798 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5271 1.1144 -3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4442 -1.1469 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 -1.7568 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0954 -1.7664 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 2.5799 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1453 -1.4917 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9029 2.7494 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0407 1.6805 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1317 -0.0670 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5706 -4.6666 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4970 -4.5769 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8756 -3.9800 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0526 -0.1861 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9605 1.5879 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9216 0.4787 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 14 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 15 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 36 1 0 0 0 0
21 37 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
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-(methoxymethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate
4.2 InChl
InChI=1S/C16H21N3O4/c1-9(2)16(3)15(21)18-13(19-16)12-11(14(20)23-5)6-10(7-17-12)8-22-4/h6-7,9H,8H2,1-5H3,(H,18,19,21)
4.3 InChlKey
WTJDEAVBSGKUGF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)OC)C
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
