3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-1.3735 2.3258 1.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7769 0.9444 -0.4615 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3191 0.0499 -1.9506 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 -0.9169 0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 0.7650 -0.2525 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4496 0.4214 0.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8749 -0.2064 0.4375 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4760 -0.0258 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9245 -1.7492 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 1.9555 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 0.0897 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 0.2667 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3167 -2.3491 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 1.1141 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 -0.4636 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2143 -2.2212 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 0.0397 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 0.1320 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2631 -1.0585 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2441 0.5777 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 -2.1650 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 -2.1055 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 2.3685 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8682 2.4250 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9558 -2.1070 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 -3.4396 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8004 -1.9783 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 2.0875 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0274 1.9255 2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7695 -1.0659 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 -2.0953 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8763 -2.7651 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0355 -2.7641 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 1.2333 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 12 2 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 14 2 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoic acid
4.2 InChl
InChI=1S/C11H18N2O3/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16)/t8-,10-/m0/s1
4.3 InChlKey
WJRPDGADPABWOY-WPRPVWTQSA-N
4.4 Canonical SMILES
CCC(C(CC1=CN=CN1C)CO)C(=O)O
4.5 lsomeric SMILES
CC[C@@H]([C@@H](CC1=CN=CN1C)CO)C(=O)O
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
