3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
3.4336 1.3657 -0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3758 -1.1929 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9714 -0.7863 -0.7499 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1343 0.8241 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2858 -0.1817 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1444 -0.1732 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 0.7878 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8291 0.5084 -1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2287 -1.2811 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 -0.4352 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 1.5951 1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 0.5982 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7664 -1.7191 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5653 0.3480 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 -1.9693 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0381 -0.9358 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8683 2.6474 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 1.2968 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8006 0.9751 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9498 -0.2022 -2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8336 -1.7745 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3632 -2.0514 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2135 -0.8749 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5910 2.3701 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 0.9510 2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9646 2.0748 2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7681 1.5726 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 -2.5325 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4933 -2.9739 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5156 -2.1331 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7013 3.3355 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3165 3.0347 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 2.6387 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 30 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-4-(2,2,5-trimethylimidazol-4-yl)phenol
4.2 InChl
InChI=1S/C13H16N2O2/c1-8-12(15-13(2,3)14-8)9-5-6-10(16)11(7-9)17-4/h5-7,16H,1-4H3
4.3 InChlKey
UBDFYAAYCZNGLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(N=C1C2=CC(=C(C=C2)O)OC)(C)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
