3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 1 0 0 0 0 0999 V2000
-0.1927 0.0720 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2246 -0.6123 -1.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5440 0.6797 -0.2572 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0692 -0.3087 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2573 0.2041 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0208 -0.4696 0.6098 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3244 2.0496 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 0.4397 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0014 -0.3478 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3909 -1.6864 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 -1.9314 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8511 1.9109 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3137 0.7953 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 -0.4159 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 0.1015 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9617 0.9396 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4196 -0.7535 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 -0.1803 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5914 1.9991 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2615 2.4335 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 2.7773 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9531 0.3151 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7469 0.1483 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0696 -1.6151 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4860 -2.2143 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8766 -2.2982 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 -2.2726 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1393 -2.0756 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5779 -2.5785 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 2.1037 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7505 2.5259 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3219 2.2395 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methylbutyl 2-methylbutanoate
4.2 InChl
InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
4.3 InChlKey
PVYFCGRBIREQLL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)COC(=O)C(C)CC
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
