3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-3.3712 2.5268 0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 -2.5498 -0.8389 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 0.3462 -1.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4239 -2.5754 1.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4192 -0.4367 0.3220 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1673 1.7897 0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5031 1.6441 0.0983 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 0.1605 0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5447 -0.3542 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5235 1.6498 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4821 -0.1749 1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 -0.0738 -2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8308 -1.8495 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5942 0.5621 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8474 0.4612 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4961 -0.7671 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 -0.7810 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5854 0.4163 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8536 1.5909 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7646 -2.0203 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0722 0.4352 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5076 0.1687 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5335 0.1325 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4309 -1.2423 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0113 0.3524 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8144 -0.6076 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3538 -0.4080 -3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 0.9936 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9183 -2.4330 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3033 -2.2292 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5263 -2.0595 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6767 2.6735 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4241 -1.7245 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 2.5567 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4664 1.3521 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4862 -0.4009 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 -3.3923 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9737 -0.2161 -1.7550 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 37 1 0 0 0 0
3 21 1 0 0 0 0
3 38 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 32 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 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 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 33 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(hydroxymethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
4.2 InChl
InChI=1S/C14H17N3O4/c1-7(2)14(3)13(21)16-11(17-14)10-9(12(19)20)4-8(6-18)5-15-10/h4-5,7,18H,6H2,1-3H3,(H,19,20)(H,16,17,21)
4.3 InChlKey
XQOJIMLCWGIOCP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)CO)C(=O)O)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
