3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 27 0 0 0 0 0 0 0999 V2000
0.0135 1.4039 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2897 -0.6434 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2832 -0.6330 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5426 0.2289 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5481 0.2220 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0071 0.1740 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8110 -0.6217 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8243 -0.6233 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0598 0.2432 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0681 0.2495 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2925 -1.2779 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2689 -1.2874 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2965 -1.2470 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 -1.3011 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5621 0.8730 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 0.8945 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5209 0.8474 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 0.9090 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8614 -1.2664 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 -1.2775 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 -1.3036 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8610 -1.2416 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9551 -0.3854 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1318 0.8911 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0556 0.8755 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9682 -0.3732 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1193 0.9205 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0758 0.8582 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
nonan-5-one
4.2 InChl
InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3
4.3 InChlKey
WSGCRAOTEDLMFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(=O)CCCC
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
